REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ckp_1_B DATA FIRST_RESID 92 DATA SEQUENCE YLWCKEFLPG AWRGLREDEF HISVIRXXXX NMLFQCSLPX XXXXXXXXXX DATA SEQUENCE KVLLRLXXXX XXXXXXXXXX XXXXXXXXXX XXXXXMVLES VMFAILAERS DATA SEQUENCE LGPKLYGIFP QGRLEQFIPS RRLDTEELSL PDISAEIAEK MATFHGMKMP DATA SEQUENCE FNKEPKWLFG TMEKXXXXXX XXXXXXXXXX XXXXXXLSYN LPLELENLRS DATA SEQUENCE LLESTPSPVV FCHNDCQEGN ILLLEXXXXX XXQKLMLIDF EYSSYNYRGF DATA SEQUENCE DIGNHFCEWM YDYSYEKYPF FRANIRKYPT KKQQLHFISS YLPAFQXXFE DATA SEQUENCE NLSTEEKSII KEEMLLEVNR FALASHFLWG LWXXXXXXXX XXXXXXXXXA DATA SEQUENCE QARFDAYFHQ KRKLGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 92 Y HA 0.000 nan 4.550 nan 0.000 0.201 92 Y C 0.000 175.886 175.900 -0.024 0.000 1.272 92 Y CA 0.000 58.121 58.100 0.034 0.000 1.940 92 Y CB 0.000 38.525 38.460 0.108 0.000 1.050 93 L N 0.733 121.929 121.223 -0.046 0.000 2.701 93 L HA -0.384 3.953 4.340 -0.005 0.000 0.245 93 L C 2.193 179.118 176.870 0.091 0.000 2.082 93 L CA 2.628 57.458 54.840 -0.017 0.000 0.826 93 L CB -1.311 40.682 42.059 -0.110 0.000 1.551 93 L HN 0.961 nan 8.230 nan 0.000 0.398 94 W N -0.125 121.102 121.300 -0.122 0.000 2.213 94 W HA -0.345 4.313 4.660 -0.005 0.000 0.350 94 W C 2.988 179.431 176.519 -0.126 0.000 1.467 94 W CA 1.666 58.873 57.345 -0.232 0.000 1.481 94 W CB -1.834 27.415 29.460 -0.352 0.000 1.055 94 W HN 0.544 nan 8.180 nan 0.000 0.473 95 C N -0.068 119.298 119.300 0.111 0.000 2.442 95 C HA -0.243 4.214 4.460 -0.005 0.000 0.279 95 C C 2.672 177.674 174.990 0.020 0.000 1.237 95 C CA 2.156 61.127 59.018 -0.079 0.000 1.722 95 C CB -1.413 26.201 27.740 -0.209 0.000 2.056 95 C HN 0.448 nan 8.230 nan 0.000 0.469 96 K N 1.627 122.129 120.400 0.170 0.000 2.280 96 K HA -0.103 4.214 4.320 -0.005 0.000 0.202 96 K C 1.422 178.132 176.600 0.183 0.000 1.047 96 K CA 1.656 58.086 56.287 0.237 0.000 0.942 96 K CB -0.608 32.018 32.500 0.209 0.000 0.739 96 K HN 0.490 nan 8.250 nan 0.000 0.457 97 E N -0.458 119.868 120.200 0.210 0.000 2.152 97 E HA -0.067 4.280 4.350 -0.005 0.000 0.192 97 E C 1.188 177.869 176.600 0.135 0.000 0.983 97 E CA 1.008 57.532 56.400 0.207 0.000 0.818 97 E CB -0.088 29.830 29.700 0.363 0.000 0.758 97 E HN 0.426 nan 8.360 nan 0.000 0.467 98 F N -0.035 119.916 119.950 0.002 0.000 2.680 98 F HA 0.209 4.733 4.527 -0.005 0.000 0.290 98 F C 1.128 176.933 175.800 0.007 0.000 1.114 98 F CA -0.046 57.960 58.000 0.010 0.000 1.333 98 F CB 0.402 39.411 39.000 0.014 0.000 1.091 98 F HN -0.202 nan 8.300 nan 0.000 0.606 99 L N 1.866 123.152 121.223 0.105 0.000 2.399 99 L HA 0.367 4.704 4.340 -0.005 0.000 0.266 99 L C -2.169 174.794 176.870 0.155 0.000 1.114 99 L CA -1.895 52.941 54.840 -0.007 0.000 0.804 99 L CB 0.352 42.068 42.059 -0.573 0.000 1.146 99 L HN -0.206 nan 8.230 nan 0.000 0.451 100 P HA 0.431 nan 4.420 nan 0.000 0.283 100 P C 0.128 177.602 177.300 0.289 0.000 1.278 100 P CA 0.032 63.265 63.100 0.220 0.000 0.834 100 P CB 1.386 33.197 31.700 0.185 0.000 1.150 101 G N 0.394 109.306 108.800 0.187 0.000 2.528 101 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.262 101 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.262 101 G C 1.125 176.085 174.900 0.101 0.000 1.200 101 G CA 0.897 46.077 45.100 0.134 0.000 0.951 101 G HN 0.630 nan 8.290 nan 0.000 0.566 102 A N -1.010 121.807 122.820 -0.006 0.000 2.042 102 A HA -0.086 4.231 4.320 -0.005 0.000 0.222 102 A C 2.140 179.655 177.584 -0.116 0.000 1.167 102 A CA 2.521 54.488 52.037 -0.118 0.000 0.649 102 A CB -0.780 18.070 19.000 -0.249 0.000 0.809 102 A HN 0.987 nan 8.150 nan 0.000 0.457 103 W N 0.049 121.357 121.300 0.013 0.000 2.325 103 W HA -0.215 4.442 4.660 -0.005 0.000 0.299 103 W C 2.493 179.023 176.519 0.018 0.000 1.215 103 W CA 1.353 58.708 57.345 0.016 0.000 1.244 103 W CB -0.147 29.330 29.460 0.029 0.000 1.140 103 W HN 0.258 nan 8.180 nan 0.000 0.523 104 R N -0.613 120.027 120.500 0.235 0.000 2.120 104 R HA -0.044 4.293 4.340 -0.005 0.000 0.234 104 R C 2.194 178.540 176.300 0.078 0.000 1.123 104 R CA 1.474 57.656 56.100 0.137 0.000 0.975 104 R CB -1.524 28.835 30.300 0.099 0.000 0.866 104 R HN 0.340 nan 8.270 nan 0.000 0.446 105 G N 1.364 110.190 108.800 0.044 0.000 2.880 105 G HA2 0.253 4.210 3.960 -0.005 0.000 0.209 105 G HA3 0.253 4.210 3.960 -0.005 0.000 0.209 105 G C 0.939 175.828 174.900 -0.018 0.000 1.157 105 G CA 0.449 45.551 45.100 0.003 0.000 0.779 105 G HN 0.281 nan 8.290 nan 0.000 0.539 106 L N -0.592 120.623 121.223 -0.013 0.000 2.472 106 L HA 0.901 5.238 4.340 -0.005 0.000 0.260 106 L C 0.709 177.574 176.870 -0.008 0.000 1.209 106 L CA 0.007 54.822 54.840 -0.042 0.000 0.817 106 L CB -0.639 41.385 42.059 -0.059 0.000 1.106 106 L HN 0.720 nan 8.230 nan 0.000 0.479 107 R N 0.260 120.739 120.500 -0.034 0.000 2.869 107 R HA 0.948 5.285 4.340 -0.005 0.000 0.263 107 R C -0.151 176.124 176.300 -0.042 0.000 1.066 107 R CA 0.201 56.284 56.100 -0.029 0.000 0.960 107 R CB 0.341 30.619 30.300 -0.038 0.000 1.221 107 R HN 2.446 nan 8.270 nan 0.000 0.474 108 E N -0.335 119.841 120.200 -0.040 0.000 2.256 108 E HA 0.569 4.916 4.350 -0.005 0.000 0.268 108 E C -0.463 176.109 176.600 -0.048 0.000 0.877 108 E CA -0.205 56.163 56.400 -0.052 0.000 0.757 108 E CB 1.064 30.736 29.700 -0.047 0.000 1.183 108 E HN 1.423 nan 8.360 nan 0.000 0.418 109 D N 0.266 120.635 120.400 -0.051 0.000 2.308 109 D HA 0.530 5.167 4.640 -0.005 0.000 0.251 109 D C 0.559 176.802 176.300 -0.096 0.000 1.127 109 D CA 0.540 54.499 54.000 -0.069 0.000 0.876 109 D CB 0.822 41.591 40.800 -0.052 0.000 1.176 109 D HN 0.714 nan 8.370 nan 0.000 0.446 110 E N -1.241 118.866 120.200 -0.154 0.000 1.452 110 E HA 0.234 4.581 4.350 -0.005 0.000 0.199 110 E C -0.235 176.161 176.600 -0.339 0.000 0.890 110 E CA 0.047 56.323 56.400 -0.207 0.000 1.031 110 E CB -0.434 29.184 29.700 -0.136 0.000 4.262 110 E HN 0.749 nan 8.360 nan 0.000 0.686 111 F N 2.354 122.141 119.950 -0.271 0.000 2.443 111 F HA 0.702 5.226 4.527 -0.005 0.000 0.335 111 F C -0.370 175.279 175.800 -0.252 0.000 1.104 111 F CA -0.499 57.355 58.000 -0.243 0.000 1.013 111 F CB 0.706 39.701 39.000 -0.009 0.000 1.136 111 F HN 0.158 nan 8.300 nan 0.000 0.470 112 H N 2.475 121.561 119.070 0.027 0.000 2.646 112 H HA 0.702 5.255 4.556 -0.005 0.000 0.328 112 H C -0.043 175.304 175.328 0.032 0.000 0.998 112 H CA -0.254 55.805 56.048 0.019 0.000 1.225 112 H CB 0.666 30.432 29.762 0.008 0.000 1.457 112 H HN 0.998 nan 8.280 nan 0.000 0.505 113 I N 1.308 121.963 120.570 0.141 0.000 3.244 113 I HA 0.542 4.709 4.170 -0.005 0.000 0.314 113 I C 0.531 176.725 176.117 0.129 0.000 1.043 113 I CA -0.807 60.557 61.300 0.108 0.000 1.099 113 I CB 1.346 39.354 38.000 0.014 0.000 1.449 113 I HN 0.651 nan 8.210 nan 0.000 0.625 114 S N 0.640 116.445 115.700 0.175 0.000 2.461 114 S HA 0.610 5.077 4.470 -0.005 0.000 0.245 114 S C -0.649 174.066 174.600 0.191 0.000 1.039 114 S CA 0.163 58.453 58.200 0.149 0.000 1.077 114 S CB 0.040 63.275 63.200 0.057 0.000 1.171 114 S HN 2.238 nan 8.310 nan 0.000 0.433 115 V N 5.166 125.218 119.914 0.231 0.000 2.928 115 V HA 0.385 4.502 4.120 -0.005 0.000 0.307 115 V C 0.831 176.911 176.094 -0.024 0.000 1.105 115 V CA 1.428 63.770 62.300 0.070 0.000 1.223 115 V CB 0.322 32.187 31.823 0.071 0.000 0.930 115 V HN 1.016 nan 8.190 nan 0.000 0.499 116 I N 0.875 121.368 120.570 -0.128 0.000 4.881 116 I HA 0.419 4.585 4.170 -0.005 0.000 0.319 116 I C 0.704 176.770 176.117 -0.084 0.000 1.205 116 I CA 0.044 61.305 61.300 -0.065 0.000 1.368 116 I CB 0.479 38.471 38.000 -0.013 0.000 1.484 116 I HN 0.783 nan 8.210 nan 0.000 0.486 123 M N 1.615 121.192 119.600 -0.038 0.000 2.562 123 M HA 0.568 5.045 4.480 -0.005 0.000 0.281 123 M C -1.912 174.231 176.300 -0.262 0.000 1.195 123 M CA -0.624 54.558 55.300 -0.197 0.000 0.888 123 M CB 1.278 33.694 32.600 -0.307 0.000 1.731 123 M HN 0.463 nan 8.290 nan 0.000 0.493 124 L N 1.303 122.301 121.223 -0.375 0.000 2.375 124 L HA 1.044 5.381 4.340 -0.005 0.000 0.268 124 L C -1.049 175.459 176.870 -0.603 0.000 1.058 124 L CA -0.129 54.535 54.840 -0.293 0.000 0.803 124 L CB 1.519 43.485 42.059 -0.154 0.000 1.212 124 L HN 0.811 nan 8.230 nan 0.000 0.451 125 F N 0.339 120.302 119.950 0.023 0.000 2.715 125 F HA 0.496 5.020 4.527 -0.005 0.000 0.318 125 F C -0.561 175.238 175.800 -0.002 0.000 1.141 125 F CA -0.721 57.293 58.000 0.022 0.000 0.950 125 F CB 1.473 40.497 39.000 0.040 0.000 1.374 125 F HN 0.208 nan 8.300 nan 0.000 0.477 126 Q N 1.878 121.805 119.800 0.211 0.000 2.695 126 Q HA 0.384 4.721 4.340 -0.005 0.000 0.246 126 Q C -1.818 174.179 176.000 -0.005 0.000 0.961 126 Q CA -0.118 55.688 55.803 0.005 0.000 0.708 126 Q CB 1.373 30.058 28.738 -0.089 0.000 1.282 126 Q HN 0.792 nan 8.270 nan 0.000 0.482 127 C N 2.030 121.334 119.300 0.006 0.000 2.350 127 C HA 0.843 5.300 4.460 -0.005 0.000 0.348 127 C C 0.515 175.591 174.990 0.142 0.000 1.260 127 C CA -0.361 58.705 59.018 0.081 0.000 1.966 127 C CB 0.584 28.358 27.740 0.057 0.000 2.380 127 C HN 0.814 nan 8.230 nan 0.000 0.535 128 S N 2.570 118.436 115.700 0.275 0.000 2.588 128 S HA 0.711 5.178 4.470 -0.005 0.000 0.275 128 S C -0.928 173.814 174.600 0.236 0.000 1.130 128 S CA -0.814 57.559 58.200 0.289 0.000 0.855 128 S CB 0.446 63.699 63.200 0.088 0.000 1.116 128 S HN 0.591 nan 8.310 nan 0.000 0.472 129 L N 1.739 122.947 121.223 -0.025 0.000 2.482 129 L HA 0.468 4.805 4.340 -0.005 0.000 0.273 129 L C -0.730 176.096 176.870 -0.073 0.000 1.228 129 L CA -0.333 54.308 54.840 -0.331 0.000 0.827 129 L CB -0.237 41.567 42.059 -0.426 0.000 1.099 129 L HN 0.821 nan 8.230 nan 0.000 0.494 143 V N -1.341 118.546 119.914 -0.045 0.000 3.078 143 V HA 0.870 4.987 4.120 -0.005 0.000 0.311 143 V C -0.466 175.617 176.094 -0.019 0.000 1.138 143 V CA -1.242 61.024 62.300 -0.057 0.000 1.007 143 V CB 1.762 33.429 31.823 -0.260 0.000 1.045 143 V HN 0.871 nan 8.190 nan 0.000 0.432 144 L N 3.172 124.434 121.223 0.065 0.000 2.276 144 L HA 0.557 4.894 4.340 -0.005 0.000 0.286 144 L C -0.542 176.345 176.870 0.027 0.000 1.061 144 L CA -0.544 54.345 54.840 0.081 0.000 0.807 144 L CB 1.449 43.582 42.059 0.123 0.000 1.177 144 L HN 0.636 nan 8.230 nan 0.000 0.429 145 L N 5.082 126.355 121.223 0.084 0.000 2.272 145 L HA 0.432 4.769 4.340 -0.005 0.000 0.289 145 L C -0.428 176.518 176.870 0.127 0.000 1.032 145 L CA -0.125 54.777 54.840 0.103 0.000 0.810 145 L CB 0.825 43.001 42.059 0.196 0.000 1.205 145 L HN 0.488 nan 8.230 nan 0.000 0.422 146 R N 5.779 126.265 120.500 -0.024 0.000 2.272 146 R HA 0.717 5.054 4.340 -0.005 0.000 0.323 146 R C -0.438 175.818 176.300 -0.074 0.000 1.002 146 R CA -0.332 55.728 56.100 -0.066 0.000 0.900 146 R CB 1.089 31.271 30.300 -0.197 0.000 1.151 146 R HN 0.634 nan 8.270 nan 0.000 0.507 178 V N 0.880 120.837 119.914 0.071 0.000 2.287 178 V HA 0.025 4.142 4.120 -0.005 0.000 0.248 178 V C 2.401 178.568 176.094 0.121 0.000 1.053 178 V CA 3.386 65.737 62.300 0.084 0.000 1.027 178 V CB -1.143 30.726 31.823 0.077 0.000 0.646 178 V HN 0.856 nan 8.190 nan 0.000 0.447 179 L N 0.817 122.125 121.223 0.143 0.000 2.083 179 L HA -0.008 4.329 4.340 -0.005 0.000 0.209 179 L C 2.943 179.918 176.870 0.176 0.000 1.083 179 L CA 2.313 57.293 54.840 0.233 0.000 0.752 179 L CB -1.072 41.122 42.059 0.226 0.000 0.899 179 L HN 0.616 nan 8.230 nan 0.000 0.433 180 E N -0.732 119.527 120.200 0.099 0.000 2.158 180 E HA -0.097 4.249 4.350 -0.005 0.000 0.191 180 E C 2.269 179.025 176.600 0.260 0.000 0.982 180 E CA 1.195 57.655 56.400 0.099 0.000 0.823 180 E CB -0.780 29.010 29.700 0.150 0.000 0.766 180 E HN 0.522 nan 8.360 nan 0.000 0.468 181 S N 0.384 116.210 115.700 0.210 0.000 2.356 181 S HA -0.127 4.340 4.470 -0.005 0.000 0.223 181 S C 2.294 176.997 174.600 0.171 0.000 1.032 181 S CA 1.207 59.518 58.200 0.184 0.000 1.005 181 S CB -0.245 63.004 63.200 0.083 0.000 0.867 181 S HN 0.394 nan 8.310 nan 0.000 0.449 182 V N 2.278 122.286 119.914 0.155 0.000 2.332 182 V HA -0.236 3.881 4.120 -0.005 0.000 0.248 182 V C 2.317 178.497 176.094 0.144 0.000 1.055 182 V CA 1.936 64.316 62.300 0.132 0.000 1.038 182 V CB -0.569 31.334 31.823 0.135 0.000 0.651 182 V HN 0.496 nan 8.190 nan 0.000 0.450 183 M N -0.990 118.725 119.600 0.190 0.000 2.059 183 M HA -0.197 4.280 4.480 -0.005 0.000 0.259 183 M C 2.230 178.510 176.300 -0.035 0.000 1.072 183 M CA 2.247 57.581 55.300 0.056 0.000 1.117 183 M CB -0.370 32.141 32.600 -0.149 0.000 1.320 183 M HN 0.318 nan 8.290 nan 0.000 0.408 184 F N 0.417 120.402 119.950 0.059 0.000 2.154 184 F HA -0.266 4.258 4.527 -0.005 0.000 0.301 184 F C 2.562 178.383 175.800 0.035 0.000 1.087 184 F CA 1.580 59.628 58.000 0.080 0.000 1.274 184 F CB -0.629 38.412 39.000 0.068 0.000 1.009 184 F HN 0.304 nan 8.300 nan 0.000 0.485 185 A N 0.159 123.089 122.820 0.184 0.000 1.897 185 A HA -0.090 4.227 4.320 -0.005 0.000 0.215 185 A C 2.145 179.741 177.584 0.020 0.000 1.181 185 A CA 1.364 53.454 52.037 0.088 0.000 0.620 185 A CB -0.948 18.090 19.000 0.062 0.000 0.821 185 A HN 0.359 nan 8.150 nan 0.000 0.443 186 I N -0.130 120.430 120.570 -0.017 0.000 2.179 186 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 186 I C 2.391 178.438 176.117 -0.116 0.000 1.088 186 I CA 1.210 62.461 61.300 -0.082 0.000 1.357 186 I CB -0.431 37.494 38.000 -0.126 0.000 1.051 186 I HN 0.280 nan 8.210 nan 0.000 0.409 187 L N 0.582 121.719 121.223 -0.144 0.000 2.012 187 L HA -0.252 4.085 4.340 -0.005 0.000 0.210 187 L C 2.894 179.725 176.870 -0.065 0.000 1.073 187 L CA 1.528 56.258 54.840 -0.184 0.000 0.748 187 L CB -0.862 41.018 42.059 -0.299 0.000 0.891 187 L HN 0.271 nan 8.230 nan 0.000 0.431 188 A N -0.418 122.413 122.820 0.019 0.000 1.908 188 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 188 A C 2.220 179.800 177.584 -0.007 0.000 1.181 188 A CA 1.701 53.763 52.037 0.042 0.000 0.627 188 A CB -0.409 18.627 19.000 0.060 0.000 0.818 188 A HN 0.385 nan 8.150 nan 0.000 0.445 189 E N -0.268 119.915 120.200 -0.029 0.000 2.204 189 E HA -0.106 4.241 4.350 -0.005 0.000 0.194 189 E C 1.647 178.218 176.600 -0.049 0.000 0.989 189 E CA 0.727 57.103 56.400 -0.041 0.000 0.824 189 E CB -0.206 29.465 29.700 -0.048 0.000 0.756 189 E HN 0.587 nan 8.360 nan 0.000 0.477 190 R N 0.527 120.988 120.500 -0.065 0.000 2.363 190 R HA 0.086 4.423 4.340 -0.005 0.000 0.236 190 R C 0.794 177.068 176.300 -0.043 0.000 0.966 190 R CA 0.252 56.310 56.100 -0.070 0.000 1.100 190 R CB -0.111 30.122 30.300 -0.112 0.000 1.125 190 R HN -0.082 nan 8.270 nan 0.000 0.514 191 S N 0.285 115.972 115.700 -0.022 0.000 3.364 191 S HA -0.185 4.282 4.470 -0.005 0.000 0.361 191 S C 0.122 174.734 174.600 0.020 0.000 1.107 191 S CA 0.599 58.800 58.200 0.003 0.000 1.029 191 S CB -0.721 62.480 63.200 0.001 0.000 0.912 191 S HN 0.411 nan 8.310 nan 0.000 0.513 192 L N 0.875 122.107 121.223 0.014 0.000 2.825 192 L HA 0.622 4.959 4.340 -0.005 0.000 0.236 192 L C 0.642 177.571 176.870 0.097 0.000 1.301 192 L CA 0.163 55.032 54.840 0.048 0.000 0.977 192 L CB 0.590 42.664 42.059 0.024 0.000 1.300 192 L HN 0.412 nan 8.230 nan 0.000 0.486 193 G N -0.136 108.758 108.800 0.158 0.000 2.451 193 G HA2 0.428 4.384 3.960 -0.005 0.000 0.292 193 G HA3 0.428 4.384 3.960 -0.005 0.000 0.292 193 G C -3.213 171.826 174.900 0.232 0.000 1.427 193 G CA -0.750 44.534 45.100 0.308 0.000 0.792 193 G HN -0.090 nan 8.290 nan 0.000 0.498 194 P HA 0.280 nan 4.420 nan 0.000 0.269 194 P C -0.095 177.292 177.300 0.145 0.000 1.215 194 P CA -0.207 62.997 63.100 0.174 0.000 0.780 194 P CB 0.578 32.373 31.700 0.159 0.000 0.898 195 K N 1.043 121.510 120.400 0.111 0.000 2.436 195 K HA 0.184 4.501 4.320 -0.005 0.000 0.275 195 K C -0.356 176.225 176.600 -0.033 0.000 0.999 195 K CA -0.150 56.125 56.287 -0.019 0.000 0.980 195 K CB -0.010 32.433 32.500 -0.095 0.000 0.919 195 K HN 0.274 nan 8.250 nan 0.000 0.484 196 L N 4.981 126.115 121.223 -0.149 0.000 2.294 196 L HA 0.246 4.583 4.340 -0.005 0.000 0.283 196 L C -0.866 175.908 176.870 -0.159 0.000 1.015 196 L CA 0.169 54.969 54.840 -0.068 0.000 0.831 196 L CB 0.778 42.834 42.059 -0.005 0.000 1.217 196 L HN 0.740 nan 8.230 nan 0.000 0.420 197 Y N 3.484 123.793 120.300 0.015 0.000 2.441 197 Y HA 0.517 5.065 4.550 -0.004 0.000 0.288 197 Y C 1.392 177.356 175.900 0.106 0.000 1.118 197 Y CA 0.312 58.437 58.100 0.042 0.000 1.215 197 Y CB 0.551 39.014 38.460 0.005 0.000 1.118 197 Y HN 0.627 nan 8.280 nan 0.000 0.547 198 G N 0.047 108.970 108.800 0.205 0.000 2.662 198 G HA2 0.553 4.509 3.960 -0.005 0.000 0.302 198 G HA3 0.553 4.509 3.960 -0.005 0.000 0.302 198 G C -2.108 172.738 174.900 -0.091 0.000 1.389 198 G CA -0.442 44.783 45.100 0.208 0.000 0.998 198 G HN -0.035 nan 8.290 nan 0.000 0.502 199 I N 1.478 122.046 120.570 -0.003 0.000 2.610 199 I HA 0.852 5.019 4.170 -0.005 0.000 0.289 199 I C -1.646 174.416 176.117 -0.092 0.000 1.163 199 I CA -1.480 59.635 61.300 -0.308 0.000 1.044 199 I CB 1.289 39.188 38.000 -0.168 0.000 1.251 199 I HN 0.564 nan 8.210 nan 0.000 0.424 200 F N 5.333 125.164 119.950 -0.198 0.000 2.686 200 F HA 0.765 5.289 4.527 -0.005 0.000 0.311 200 F C -2.352 173.375 175.800 -0.122 0.000 1.128 200 F CA -1.890 56.045 58.000 -0.109 0.000 0.946 200 F CB -0.111 38.776 39.000 -0.189 0.000 1.336 200 F HN 0.214 nan 8.300 nan 0.000 0.457 201 P HA -0.226 nan 4.420 nan 0.000 0.212 201 P C 1.076 178.396 177.300 0.034 0.000 1.128 201 P CA 3.289 66.451 63.100 0.103 0.000 0.961 201 P CB -0.303 31.500 31.700 0.172 0.000 0.782 202 Q N 0.033 119.924 119.800 0.151 0.000 2.294 202 Q HA 0.502 4.839 4.340 -0.005 0.000 0.256 202 Q C 0.663 176.603 176.000 -0.100 0.000 0.907 202 Q CA 0.520 56.388 55.803 0.107 0.000 0.954 202 Q CB -0.684 28.230 28.738 0.293 0.000 1.102 202 Q HN 0.502 nan 8.270 nan 0.000 0.429 203 G N -0.564 107.933 108.800 -0.506 0.000 2.356 203 G HA2 0.423 4.380 3.960 -0.005 0.000 0.288 203 G HA3 0.423 4.380 3.960 -0.005 0.000 0.288 203 G C -1.314 172.594 174.900 -1.653 0.000 1.302 203 G CA -0.243 44.329 45.100 -0.880 0.000 0.887 203 G HN 0.834 nan 8.290 nan 0.000 0.521 204 R N -1.220 118.540 120.500 -1.233 0.000 2.663 204 R HA 0.692 5.029 4.340 -0.005 0.000 0.267 204 R C -2.071 173.936 176.300 -0.489 0.000 1.038 204 R CA -0.878 54.674 56.100 -0.913 0.000 0.886 204 R CB 1.285 31.171 30.300 -0.689 0.000 1.249 204 R HN 0.622 nan 8.270 nan 0.000 0.463 205 L N 2.558 123.600 121.223 -0.301 0.000 2.376 205 L HA 0.535 4.871 4.340 -0.005 0.000 0.275 205 L C -0.630 176.247 176.870 0.013 0.000 0.987 205 L CA -0.525 54.242 54.840 -0.120 0.000 0.828 205 L CB 2.146 44.152 42.059 -0.088 0.000 1.249 205 L HN 0.675 nan 8.230 nan 0.000 0.409 206 E N 1.689 121.915 120.200 0.044 0.000 2.320 206 E HA 0.294 4.641 4.350 -0.005 0.000 0.264 206 E C -1.002 175.748 176.600 0.250 0.000 0.923 206 E CA -1.038 55.458 56.400 0.160 0.000 0.796 206 E CB 1.999 31.736 29.700 0.061 0.000 1.262 206 E HN 0.361 nan 8.360 nan 0.000 0.428 207 Q N 1.563 121.586 119.800 0.371 0.000 2.283 207 Q HA -0.035 4.302 4.340 -0.005 0.000 0.301 207 Q C -1.213 174.937 176.000 0.250 0.000 1.063 207 Q CA 0.541 56.561 55.803 0.362 0.000 0.952 207 Q CB 0.178 29.102 28.738 0.310 0.000 1.166 207 Q HN 0.371 nan 8.270 nan 0.000 0.381 208 F N 5.750 125.747 119.950 0.079 0.000 2.404 208 F HA 0.345 4.869 4.527 -0.005 0.000 0.358 208 F C -0.469 175.372 175.800 0.069 0.000 1.120 208 F CA -0.914 57.121 58.000 0.058 0.000 1.144 208 F CB 0.415 39.442 39.000 0.045 0.000 1.133 208 F HN 0.509 nan 8.300 nan 0.000 0.495 209 I N 10.031 130.299 120.570 -0.504 0.000 2.388 209 I HA 0.380 4.547 4.170 -0.005 0.000 0.281 209 I C -2.138 173.686 176.117 -0.489 0.000 1.046 209 I CA -2.641 58.457 61.300 -0.336 0.000 1.187 209 I CB 0.645 38.571 38.000 -0.124 0.000 1.351 209 I HN 0.394 nan 8.210 nan 0.000 0.472 210 P HA 0.104 nan 4.420 nan 0.000 0.260 210 P C -0.959 176.239 177.300 -0.169 0.000 1.207 210 P CA 0.428 63.353 63.100 -0.292 0.000 0.780 210 P CB 0.254 31.900 31.700 -0.091 0.000 0.789 211 S N 2.686 118.287 115.700 -0.165 0.000 2.622 211 S HA 0.477 4.944 4.470 -0.005 0.000 0.275 211 S C -0.734 173.827 174.600 -0.064 0.000 1.112 211 S CA -1.222 56.923 58.200 -0.092 0.000 0.837 211 S CB 1.393 64.537 63.200 -0.094 0.000 1.082 211 S HN 0.601 nan 8.310 nan 0.000 0.456 212 R N -0.329 120.151 120.500 -0.033 0.000 2.573 212 R HA 0.858 5.194 4.340 -0.005 0.000 0.272 212 R C 0.236 176.525 176.300 -0.019 0.000 1.009 212 R CA -0.717 55.374 56.100 -0.016 0.000 1.059 212 R CB 0.466 30.762 30.300 -0.006 0.000 1.112 212 R HN 0.977 nan 8.270 nan 0.000 0.517 213 R N 2.470 122.965 120.500 -0.009 0.000 2.490 213 R HA 0.339 4.676 4.340 -0.005 0.000 0.278 213 R C 0.264 176.561 176.300 -0.006 0.000 1.069 213 R CA -0.626 55.470 56.100 -0.006 0.000 1.080 213 R CB -0.103 30.200 30.300 0.005 0.000 1.030 213 R HN 0.621 nan 8.270 nan 0.000 0.491 214 L N 1.688 122.905 121.223 -0.010 0.000 2.467 214 L HA 0.214 4.551 4.340 -0.005 0.000 0.270 214 L C 0.412 177.272 176.870 -0.017 0.000 1.205 214 L CA -0.113 54.715 54.840 -0.020 0.000 0.828 214 L CB 0.731 42.774 42.059 -0.026 0.000 1.101 214 L HN 1.015 nan 8.230 nan 0.000 0.479 215 D N -1.215 119.164 120.400 -0.035 0.000 2.384 215 D HA 0.258 4.895 4.640 -0.005 0.000 0.250 215 D C 0.733 176.982 176.300 -0.084 0.000 1.029 215 D CA -0.664 53.312 54.000 -0.040 0.000 0.990 215 D CB 0.981 41.760 40.800 -0.034 0.000 1.175 215 D HN 0.452 nan 8.370 nan 0.000 0.532 216 T N -0.741 113.752 114.554 -0.102 0.000 2.624 216 T HA -0.236 4.111 4.350 -0.005 0.000 0.268 216 T C 2.077 176.649 174.700 -0.213 0.000 1.041 216 T CA 2.580 64.587 62.100 -0.157 0.000 1.159 216 T CB -1.009 67.760 68.868 -0.164 0.000 0.863 216 T HN 0.695 nan 8.240 nan 0.000 0.434 217 E N 1.588 121.685 120.200 -0.171 0.000 2.160 217 E HA -0.223 4.124 4.350 -0.005 0.000 0.195 217 E C 1.817 178.285 176.600 -0.221 0.000 0.991 217 E CA 1.589 57.878 56.400 -0.185 0.000 0.810 217 E CB -0.978 28.648 29.700 -0.124 0.000 0.742 217 E HN 0.798 nan 8.360 nan 0.000 0.466 218 E N -0.251 119.836 120.200 -0.188 0.000 2.204 218 E HA -0.036 4.311 4.350 -0.005 0.000 0.195 218 E C 2.156 178.601 176.600 -0.259 0.000 0.990 218 E CA 0.786 57.081 56.400 -0.175 0.000 0.821 218 E CB -0.191 29.442 29.700 -0.113 0.000 0.750 218 E HN 0.536 nan 8.360 nan 0.000 0.477 219 L N 0.763 121.750 121.223 -0.395 0.000 2.083 219 L HA -0.184 4.153 4.340 -0.005 0.000 0.209 219 L C 2.527 178.823 176.870 -0.957 0.000 1.083 219 L CA 1.334 55.818 54.840 -0.593 0.000 0.752 219 L CB -0.475 41.094 42.059 -0.817 0.000 0.899 219 L HN 0.226 nan 8.230 nan 0.000 0.433 220 S N -0.415 114.645 115.700 -1.067 0.000 2.453 220 S HA -0.043 4.424 4.470 -0.005 0.000 0.231 220 S C 0.960 175.357 174.600 -0.338 0.000 1.005 220 S CA -0.029 57.593 58.200 -0.964 0.000 0.949 220 S CB -0.743 62.124 63.200 -0.554 0.000 0.774 220 S HN 0.251 nan 8.310 nan 0.000 0.510 221 L N 3.147 124.224 121.223 -0.244 0.000 2.660 221 L HA 0.068 4.405 4.340 -0.005 0.000 0.272 221 L C -0.998 175.864 176.870 -0.012 0.000 1.194 221 L CA -1.203 53.575 54.840 -0.103 0.000 0.945 221 L CB -0.024 41.984 42.059 -0.085 0.000 1.212 221 L HN 0.131 nan 8.230 nan 0.000 0.490 222 P HA -0.204 nan 4.420 nan 0.000 0.217 222 P C 0.744 178.158 177.300 0.189 0.000 1.148 222 P CA 1.228 64.345 63.100 0.029 0.000 0.828 222 P CB 0.320 31.917 31.700 -0.171 0.000 0.783 223 D N -0.934 119.523 120.400 0.095 0.000 2.137 223 D HA -0.048 4.589 4.640 -0.005 0.000 0.202 223 D C 2.090 178.451 176.300 0.101 0.000 0.970 223 D CA 0.653 54.714 54.000 0.101 0.000 0.837 223 D CB -0.100 40.727 40.800 0.045 0.000 0.981 223 D HN 0.010 nan 8.370 nan 0.000 0.475 224 I N 0.781 121.394 120.570 0.072 0.000 2.133 224 I HA -0.212 3.955 4.170 -0.005 0.000 0.238 224 I C 2.579 178.778 176.117 0.136 0.000 1.074 224 I CA 0.840 62.179 61.300 0.065 0.000 1.342 224 I CB -1.555 36.453 38.000 0.013 0.000 1.053 224 I HN -0.057 nan 8.210 nan 0.000 0.404 225 S N 0.810 116.637 115.700 0.211 0.000 2.389 225 S HA -0.272 4.195 4.470 -0.005 0.000 0.231 225 S C 2.170 176.974 174.600 0.340 0.000 1.052 225 S CA 2.023 60.488 58.200 0.441 0.000 1.053 225 S CB -0.282 63.266 63.200 0.580 0.000 0.886 225 S HN 0.518 nan 8.310 nan 0.000 0.456 226 A N 0.626 123.572 122.820 0.210 0.000 1.898 226 A HA -0.058 4.259 4.320 -0.005 0.000 0.216 226 A C 2.119 179.672 177.584 -0.051 0.000 1.181 226 A CA 1.661 53.690 52.037 -0.013 0.000 0.620 226 A CB -0.812 18.234 19.000 0.078 0.000 0.819 226 A HN 0.766 nan 8.150 nan 0.000 0.442 227 E N -0.081 120.131 120.200 0.020 0.000 2.106 227 E HA -0.132 4.215 4.350 -0.005 0.000 0.192 227 E C 1.842 178.429 176.600 -0.022 0.000 0.984 227 E CA 1.080 57.479 56.400 -0.002 0.000 0.806 227 E CB -0.199 29.512 29.700 0.019 0.000 0.750 227 E HN 0.681 nan 8.360 nan 0.000 0.458 228 I N 0.949 121.524 120.570 0.008 0.000 2.361 228 I HA -0.225 3.942 4.170 -0.005 0.000 0.251 228 I C 2.552 178.625 176.117 -0.074 0.000 1.133 228 I CA 0.902 62.194 61.300 -0.012 0.000 1.413 228 I CB -0.359 37.653 38.000 0.020 0.000 1.073 228 I HN 0.135 nan 8.210 nan 0.000 0.424 229 A N 1.541 124.205 122.820 -0.260 0.000 1.969 229 A HA -0.214 4.103 4.320 -0.005 0.000 0.218 229 A C 2.189 179.656 177.584 -0.194 0.000 1.169 229 A CA 1.862 53.558 52.037 -0.568 0.000 0.635 229 A CB -0.494 17.768 19.000 -1.229 0.000 0.810 229 A HN 0.612 nan 8.150 nan 0.000 0.445 230 E N 0.146 120.260 120.200 -0.145 0.000 2.112 230 E HA 0.007 4.354 4.350 -0.005 0.000 0.190 230 E C 1.901 178.471 176.600 -0.050 0.000 0.979 230 E CA 1.651 57.997 56.400 -0.090 0.000 0.814 230 E CB -0.555 29.108 29.700 -0.063 0.000 0.762 230 E HN 0.400 nan 8.360 nan 0.000 0.460 231 K N 1.559 121.940 120.400 -0.031 0.000 1.973 231 K HA 0.026 4.343 4.320 -0.005 0.000 0.210 231 K C 2.111 178.720 176.600 0.016 0.000 1.045 231 K CA 1.666 57.955 56.287 0.003 0.000 0.937 231 K CB -1.267 31.231 32.500 -0.003 0.000 0.721 231 K HN 0.367 nan 8.250 nan 0.000 0.438 232 M N 0.434 120.024 119.600 -0.016 0.000 2.337 232 M HA -0.117 4.359 4.480 -0.005 0.000 0.261 232 M C 2.314 178.626 176.300 0.021 0.000 1.067 232 M CA 1.976 57.251 55.300 -0.041 0.000 1.074 232 M CB -0.150 32.466 32.600 0.027 0.000 1.395 232 M HN 0.442 nan 8.290 nan 0.000 0.431 233 A N -0.210 122.615 122.820 0.008 0.000 1.872 233 A HA -0.131 4.186 4.320 -0.005 0.000 0.214 233 A C 2.258 179.918 177.584 0.127 0.000 1.187 233 A CA 2.033 53.943 52.037 -0.212 0.000 0.614 233 A CB -1.448 17.235 19.000 -0.529 0.000 0.826 233 A HN 0.687 nan 8.150 nan 0.000 0.442 234 T N -3.074 111.535 114.554 0.091 0.000 2.674 234 T HA -0.207 4.139 4.350 -0.005 0.000 0.265 234 T C 1.769 176.563 174.700 0.157 0.000 1.039 234 T CA 1.631 63.796 62.100 0.108 0.000 1.150 234 T CB -0.740 68.157 68.868 0.047 0.000 0.864 234 T HN 0.281 nan 8.240 nan 0.000 0.427 235 F N 1.905 121.854 119.950 -0.002 0.000 2.176 235 F HA -0.235 4.290 4.527 -0.004 0.000 0.301 235 F C 2.278 178.133 175.800 0.091 0.000 1.071 235 F CA 2.111 60.106 58.000 -0.009 0.000 1.289 235 F CB -0.348 38.586 39.000 -0.111 0.000 1.028 235 F HN 0.412 nan 8.300 nan 0.000 0.494 236 H N -2.121 117.181 119.070 0.386 0.000 2.372 236 H HA 0.059 4.612 4.556 -0.006 0.000 0.301 236 H C 2.293 177.891 175.328 0.449 0.000 1.065 236 H CA 0.605 56.881 56.048 0.379 0.000 1.364 236 H CB -0.530 29.385 29.762 0.255 0.000 1.406 236 H HN 0.253 nan 8.280 nan 0.000 0.521 237 G N -0.031 109.108 108.800 0.564 0.000 3.061 237 G HA2 0.034 3.991 3.960 -0.005 0.000 0.208 237 G HA3 0.034 3.991 3.960 -0.005 0.000 0.208 237 G C 0.189 175.128 174.900 0.066 0.000 1.175 237 G CA -0.163 45.089 45.100 0.253 0.000 0.812 237 G HN 0.170 nan 8.290 nan 0.000 0.523 238 M N 1.258 120.888 119.600 0.050 0.000 2.216 238 M HA 0.412 4.889 4.480 -0.005 0.000 0.356 238 M C 0.593 176.825 176.300 -0.112 0.000 1.205 238 M CA -0.367 54.867 55.300 -0.110 0.000 1.122 238 M CB 1.186 33.618 32.600 -0.280 0.000 1.571 238 M HN 0.085 nan 8.290 nan 0.000 0.464 239 K N 3.944 124.270 120.400 -0.123 0.000 2.298 239 K HA 0.618 4.935 4.320 -0.005 0.000 0.280 239 K C -0.660 175.792 176.600 -0.247 0.000 1.032 239 K CA -0.121 56.112 56.287 -0.089 0.000 0.958 239 K CB 0.643 33.103 32.500 -0.066 0.000 0.978 239 K HN 0.670 nan 8.250 nan 0.000 0.472 240 M N 3.003 122.482 119.600 -0.201 0.000 2.484 240 M HA 0.343 4.820 4.480 -0.005 0.000 0.289 240 M C -2.324 173.917 176.300 -0.097 0.000 1.206 240 M CA -2.479 52.616 55.300 -0.342 0.000 0.892 240 M CB 2.349 34.410 32.600 -0.899 0.000 1.712 240 M HN 0.445 nan 8.290 nan 0.000 0.462 241 P HA 0.288 nan 4.420 nan 0.000 0.235 241 P C -1.047 175.847 177.300 -0.677 0.000 1.725 241 P CA 0.352 63.164 63.100 -0.479 0.000 0.894 241 P CB -0.549 30.785 31.700 -0.610 0.000 1.704 242 F N -1.058 118.981 119.950 0.148 0.000 2.631 242 F HA 0.333 4.857 4.527 -0.004 0.000 0.328 242 F C 1.012 176.939 175.800 0.211 0.000 1.067 242 F CA -1.417 56.695 58.000 0.188 0.000 0.969 242 F CB 0.345 39.465 39.000 0.200 0.000 1.332 242 F HN -0.232 nan 8.300 nan 0.000 0.490 243 N N 1.307 120.223 118.700 0.360 0.000 2.294 243 N HA -0.077 4.659 4.740 -0.005 0.000 0.263 243 N C 0.246 175.753 175.510 -0.005 0.000 1.281 243 N CA 0.609 53.748 53.050 0.150 0.000 0.846 243 N CB 0.540 39.124 38.487 0.161 0.000 1.061 243 N HN 0.604 nan 8.380 nan 0.000 0.478 244 K N 1.356 121.649 120.400 -0.178 0.000 2.374 244 K HA 0.007 4.324 4.320 -0.005 0.000 0.196 244 K C -0.276 176.196 176.600 -0.212 0.000 1.023 244 K CA -0.042 56.008 56.287 -0.396 0.000 1.103 244 K CB 0.363 32.588 32.500 -0.458 0.000 0.848 244 K HN 0.453 nan 8.250 nan 0.000 0.528 245 E N 2.689 122.832 120.200 -0.094 0.000 2.089 245 E HA 0.084 4.431 4.350 -0.005 0.000 0.284 245 E C -2.426 174.166 176.600 -0.014 0.000 1.023 245 E CA -3.070 53.303 56.400 -0.045 0.000 0.819 245 E CB 0.628 30.327 29.700 -0.002 0.000 1.076 245 E HN -0.120 nan 8.360 nan 0.000 0.396 246 P HA 0.052 nan 4.420 nan 0.000 0.257 246 P C -0.329 177.070 177.300 0.166 0.000 1.227 246 P CA 0.329 63.379 63.100 -0.083 0.000 0.981 246 P CB 0.633 31.994 31.700 -0.565 0.000 1.044 247 K N 2.067 122.582 120.400 0.192 0.000 2.387 247 K HA 0.021 4.338 4.320 -0.005 0.000 0.197 247 K C 1.569 178.307 176.600 0.230 0.000 1.127 247 K CA 0.198 56.639 56.287 0.256 0.000 0.950 247 K CB -1.255 31.347 32.500 0.169 0.000 1.017 247 K HN 0.399 nan 8.250 nan 0.000 0.519 248 W N 1.094 122.386 121.300 -0.013 0.000 2.305 248 W HA -0.283 4.374 4.660 -0.005 0.000 0.308 248 W C 1.528 177.944 176.519 -0.171 0.000 1.226 248 W CA 2.055 59.349 57.345 -0.084 0.000 1.253 248 W CB -0.208 29.181 29.460 -0.119 0.000 1.146 248 W HN 0.276 nan 8.180 nan 0.000 0.507 249 L N 0.368 121.560 121.223 -0.052 0.000 1.937 249 L HA -0.158 4.178 4.340 -0.005 0.000 0.213 249 L C 2.421 179.008 176.870 -0.472 0.000 1.077 249 L CA 2.314 56.893 54.840 -0.436 0.000 0.758 249 L CB -1.752 39.968 42.059 -0.565 0.000 0.888 249 L HN 0.091 nan 8.230 nan 0.000 0.433 250 F N 0.031 119.938 119.950 -0.072 0.000 2.095 250 F HA -0.089 4.435 4.527 -0.006 0.000 0.298 250 F C 2.505 178.235 175.800 -0.117 0.000 1.104 250 F CA 1.277 59.239 58.000 -0.064 0.000 1.232 250 F CB -1.777 37.220 39.000 -0.004 0.000 0.987 250 F HN 0.229 nan 8.300 nan 0.000 0.475 251 G N -0.246 108.599 108.800 0.075 0.000 2.476 251 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.218 251 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.218 251 G C 1.666 176.471 174.900 -0.158 0.000 1.164 251 G CA 1.758 46.841 45.100 -0.028 0.000 0.768 251 G HN 0.360 nan 8.290 nan 0.000 0.560 252 T N 1.034 115.371 114.554 -0.361 0.000 2.746 252 T HA -0.096 4.251 4.350 -0.005 0.000 0.267 252 T C 2.489 177.010 174.700 -0.299 0.000 1.039 252 T CA 1.485 63.313 62.100 -0.454 0.000 1.142 252 T CB -0.199 68.142 68.868 -0.878 0.000 0.866 252 T HN 0.206 nan 8.240 nan 0.000 0.444 253 M N 0.638 120.089 119.600 -0.249 0.000 2.117 253 M HA -0.092 4.385 4.480 -0.005 0.000 0.262 253 M C 2.408 178.673 176.300 -0.058 0.000 1.065 253 M CA 1.558 56.778 55.300 -0.132 0.000 1.114 253 M CB -0.316 32.271 32.600 -0.022 0.000 1.361 253 M HN 0.248 nan 8.290 nan 0.000 0.408 254 E N 0.685 120.867 120.200 -0.030 0.000 2.049 254 E HA -0.160 4.186 4.350 -0.005 0.000 0.198 254 E C 1.297 177.877 176.600 -0.035 0.000 1.007 254 E CA 1.682 58.076 56.400 -0.010 0.000 0.809 254 E CB -0.239 29.464 29.700 0.006 0.000 0.749 254 E HN 0.442 nan 8.360 nan 0.000 0.450 279 S N -1.240 114.455 115.700 -0.009 0.000 2.507 279 S HA -0.030 4.437 4.470 -0.005 0.000 0.235 279 S C 0.942 175.524 174.600 -0.031 0.000 0.988 279 S CA 0.977 59.168 58.200 -0.015 0.000 0.944 279 S CB -1.379 61.816 63.200 -0.008 0.000 0.762 279 S HN 0.687 nan 8.310 nan 0.000 0.526 280 Y N 1.173 121.442 120.300 -0.052 0.000 2.802 280 Y HA 0.406 4.953 4.550 -0.005 0.000 0.351 280 Y C 0.799 176.658 175.900 -0.069 0.000 1.237 280 Y CA -0.375 57.672 58.100 -0.089 0.000 1.599 280 Y CB -1.906 36.428 38.460 -0.209 0.000 1.214 280 Y HN 0.765 nan 8.280 nan 0.000 0.520 281 N N 3.780 122.459 118.700 -0.035 0.000 2.462 281 N HA 0.543 5.280 4.740 -0.005 0.000 0.242 281 N C 0.259 175.776 175.510 0.013 0.000 1.010 281 N CA -0.237 52.805 53.050 -0.013 0.000 0.939 281 N CB 1.231 39.714 38.487 -0.006 0.000 1.127 281 N HN 0.625 nan 8.380 nan 0.000 0.509 282 L N 2.974 124.207 121.223 0.017 0.000 2.597 282 L HA 0.416 4.753 4.340 -0.005 0.000 0.188 282 L C -0.510 176.417 176.870 0.095 0.000 1.333 282 L CA 0.181 55.066 54.840 0.075 0.000 1.543 282 L CB -0.543 41.555 42.059 0.065 0.000 1.504 282 L HN 0.359 nan 8.230 nan 0.000 0.813 283 P HA -0.317 nan 4.420 nan 0.000 0.235 283 P C 1.683 179.032 177.300 0.081 0.000 1.143 283 P CA 2.978 66.135 63.100 0.096 0.000 0.925 283 P CB -0.462 31.272 31.700 0.057 0.000 0.765 284 L N -1.157 120.105 121.223 0.065 0.000 2.447 284 L HA -0.120 4.217 4.340 -0.005 0.000 0.225 284 L C 2.516 179.424 176.870 0.064 0.000 1.148 284 L CA 2.649 57.521 54.840 0.052 0.000 0.808 284 L CB -1.993 40.091 42.059 0.042 0.000 0.928 284 L HN 0.036 nan 8.230 nan 0.000 0.448 285 E N -0.188 120.070 120.200 0.096 0.000 2.122 285 E HA 0.085 4.432 4.350 -0.005 0.000 0.190 285 E C 2.235 178.776 176.600 -0.099 0.000 0.977 285 E CA 1.450 57.901 56.400 0.084 0.000 0.820 285 E CB -0.252 29.583 29.700 0.225 0.000 0.770 285 E HN 0.587 nan 8.360 nan 0.000 0.462 286 L N 0.876 122.044 121.223 -0.092 0.000 2.261 286 L HA -0.088 4.249 4.340 -0.005 0.000 0.216 286 L C 2.089 178.927 176.870 -0.053 0.000 1.114 286 L CA 2.275 57.022 54.840 -0.155 0.000 0.777 286 L CB -1.183 40.920 42.059 0.073 0.000 0.910 286 L HN 0.076 nan 8.230 nan 0.000 0.440 287 E N 0.256 120.448 120.200 -0.013 0.000 2.072 287 E HA -0.128 4.219 4.350 -0.005 0.000 0.190 287 E C 2.100 178.700 176.600 -0.000 0.000 0.982 287 E CA 1.248 57.649 56.400 0.001 0.000 0.803 287 E CB -0.513 29.192 29.700 0.009 0.000 0.755 287 E HN 0.862 nan 8.360 nan 0.000 0.453 288 N N 0.925 119.628 118.700 0.005 0.000 2.058 288 N HA -0.162 4.575 4.740 -0.005 0.000 0.191 288 N C 2.347 177.864 175.510 0.011 0.000 1.037 288 N CA 1.845 54.903 53.050 0.014 0.000 0.848 288 N CB -0.737 37.771 38.487 0.036 0.000 1.021 288 N HN 0.157 nan 8.380 nan 0.000 0.422 289 L N 1.939 123.151 121.223 -0.018 0.000 2.079 289 L HA -0.093 4.244 4.340 -0.005 0.000 0.210 289 L C 2.652 179.548 176.870 0.044 0.000 1.081 289 L CA 2.056 56.881 54.840 -0.025 0.000 0.752 289 L CB -1.786 40.117 42.059 -0.260 0.000 0.896 289 L HN 0.221 nan 8.230 nan 0.000 0.433 290 R N 0.187 120.729 120.500 0.070 0.000 2.070 290 R HA -0.169 4.168 4.340 -0.005 0.000 0.227 290 R C 2.923 179.269 176.300 0.076 0.000 1.147 290 R CA 1.990 58.183 56.100 0.154 0.000 0.924 290 R CB -0.426 29.909 30.300 0.057 0.000 0.827 290 R HN 0.770 nan 8.270 nan 0.000 0.431 291 S N 0.872 116.582 115.700 0.016 0.000 2.381 291 S HA -0.256 4.211 4.470 -0.005 0.000 0.230 291 S C 2.625 177.229 174.600 0.008 0.000 1.052 291 S CA 2.218 60.418 58.200 -0.001 0.000 1.068 291 S CB -1.688 61.508 63.200 -0.007 0.000 0.918 291 S HN 0.385 nan 8.310 nan 0.000 0.448 292 L N 1.341 122.572 121.223 0.014 0.000 1.989 292 L HA 0.236 4.573 4.340 -0.005 0.000 0.211 292 L C 3.048 179.919 176.870 0.000 0.000 1.071 292 L CA 2.369 57.213 54.840 0.006 0.000 0.749 292 L CB -1.986 40.077 42.059 0.007 0.000 0.890 292 L HN 0.550 nan 8.230 nan 0.000 0.431 293 L N -0.146 121.086 121.223 0.015 0.000 2.291 293 L HA -0.064 4.273 4.340 -0.005 0.000 0.214 293 L C 3.247 180.093 176.870 -0.041 0.000 1.120 293 L CA 1.092 55.916 54.840 -0.027 0.000 0.799 293 L CB -0.982 41.066 42.059 -0.017 0.000 0.925 293 L HN 0.690 nan 8.230 nan 0.000 0.446 294 E N 0.517 120.731 120.200 0.023 0.000 2.153 294 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 294 E C 2.248 178.846 176.600 -0.004 0.000 0.988 294 E CA 1.494 57.904 56.400 0.017 0.000 0.811 294 E CB -0.655 29.041 29.700 -0.007 0.000 0.746 294 E HN 0.683 nan 8.360 nan 0.000 0.466 295 S N 0.470 116.163 115.700 -0.012 0.000 2.335 295 S HA -0.086 4.381 4.470 -0.005 0.000 0.216 295 S C 1.581 176.168 174.600 -0.023 0.000 1.032 295 S CA 1.115 59.308 58.200 -0.011 0.000 1.000 295 S CB -1.129 62.066 63.200 -0.010 0.000 0.928 295 S HN 0.480 nan 8.310 nan 0.000 0.434 296 T N 4.917 119.444 114.554 -0.045 0.000 2.609 296 T HA 0.228 4.574 4.350 -0.005 0.000 0.257 296 T C -2.595 172.070 174.700 -0.058 0.000 1.032 296 T CA -0.541 61.527 62.100 -0.054 0.000 1.244 296 T CB -0.339 68.483 68.868 -0.076 0.000 1.003 296 T HN 0.388 nan 8.240 nan 0.000 0.507 297 P HA 0.388 nan 4.420 nan 0.000 0.281 297 P C -0.619 176.705 177.300 0.041 0.000 1.286 297 P CA -0.350 62.768 63.100 0.031 0.000 0.772 297 P CB 0.853 32.576 31.700 0.038 0.000 0.862 298 S N 4.114 119.873 115.700 0.098 0.000 2.672 298 S HA 0.522 4.989 4.470 -0.005 0.000 0.291 298 S C -2.823 171.895 174.600 0.198 0.000 1.145 298 S CA -1.789 56.483 58.200 0.121 0.000 1.013 298 S CB 0.797 64.062 63.200 0.108 0.000 1.017 298 S HN 0.155 nan 8.310 nan 0.000 0.487 299 P HA 0.105 nan 4.420 nan 0.000 0.267 299 P C 0.357 177.726 177.300 0.116 0.000 1.209 299 P CA -0.220 62.953 63.100 0.121 0.000 0.763 299 P CB 0.297 32.064 31.700 0.112 0.000 0.816 300 V N 2.770 122.742 119.914 0.098 0.000 2.872 300 V HA 0.371 4.488 4.120 -0.005 0.000 0.307 300 V C 0.495 176.693 176.094 0.175 0.000 1.072 300 V CA -0.102 62.239 62.300 0.068 0.000 1.148 300 V CB 0.315 32.114 31.823 -0.040 0.000 0.954 300 V HN 0.546 nan 8.190 nan 0.000 0.490 301 V N 0.558 120.629 119.914 0.262 0.000 3.253 301 V HA 0.537 4.654 4.120 -0.005 0.000 0.300 301 V C -0.682 175.679 176.094 0.445 0.000 1.398 301 V CA -0.965 61.571 62.300 0.393 0.000 1.067 301 V CB 1.572 33.524 31.823 0.216 0.000 1.102 301 V HN 0.878 nan 8.190 nan 0.000 0.455 302 F N 2.239 122.303 119.950 0.189 0.000 2.439 302 F HA 0.623 5.147 4.527 -0.004 0.000 0.356 302 F C 0.323 176.270 175.800 0.246 0.000 1.161 302 F CA -0.646 57.277 58.000 -0.128 0.000 1.151 302 F CB -0.346 38.406 39.000 -0.414 0.000 1.222 302 F HN 0.679 nan 8.300 nan 0.000 0.558 303 C N 5.674 124.828 119.300 -0.244 0.000 2.370 303 C HA 0.153 4.610 4.460 -0.005 0.000 0.354 303 C C 1.998 176.831 174.990 -0.263 0.000 1.218 303 C CA -0.532 58.468 59.018 -0.031 0.000 2.154 303 C CB 0.859 28.614 27.740 0.026 0.000 2.391 303 C HN 0.849 nan 8.230 nan 0.000 0.540 304 H N 2.167 121.063 119.070 -0.291 0.000 2.363 304 H HA -0.053 4.500 4.556 -0.005 0.000 0.301 304 H C 0.699 175.928 175.328 -0.166 0.000 1.074 304 H CA 1.896 57.706 56.048 -0.398 0.000 1.354 304 H CB 0.130 29.555 29.762 -0.561 0.000 1.397 304 H HN 0.807 nan 8.280 nan 0.000 0.516 305 N N 1.030 119.797 118.700 0.111 0.000 2.741 305 N HA -0.198 4.539 4.740 -0.005 0.000 0.250 305 N C -0.871 174.903 175.510 0.440 0.000 1.115 305 N CA 1.433 54.624 53.050 0.234 0.000 0.724 305 N CB -1.442 36.934 38.487 -0.185 0.000 1.090 305 N HN 0.556 nan 8.380 nan 0.000 0.558 306 D N -1.033 119.700 120.400 0.556 0.000 4.301 306 D HA 0.112 4.749 4.640 -0.005 0.000 0.244 306 D C -0.945 175.451 176.300 0.159 0.000 1.450 306 D CA -0.361 53.902 54.000 0.437 0.000 0.805 306 D CB -0.762 40.319 40.800 0.467 0.000 1.354 306 D HN 0.214 nan 8.370 nan 0.000 0.861 307 C N 2.748 122.051 119.300 0.007 0.000 2.756 307 C HA 0.288 4.745 4.460 -0.005 0.000 0.504 307 C C 0.729 175.766 174.990 0.079 0.000 1.028 307 C CA -0.300 58.643 59.018 -0.125 0.000 1.167 307 C CB -1.975 25.694 27.740 -0.118 0.000 1.444 307 C HN 0.346 nan 8.230 nan 0.000 0.577 308 Q N 1.505 121.330 119.800 0.042 0.000 2.193 308 Q HA 0.354 4.691 4.340 -0.005 0.000 0.246 308 Q C 1.318 177.370 176.000 0.085 0.000 0.959 308 Q CA -0.412 55.453 55.803 0.104 0.000 0.904 308 Q CB 0.808 29.618 28.738 0.119 0.000 1.238 308 Q HN 0.509 nan 8.270 nan 0.000 0.469 309 E N 1.528 121.783 120.200 0.092 0.000 2.070 309 E HA -0.183 4.163 4.350 -0.005 0.000 0.197 309 E C 1.046 177.673 176.600 0.044 0.000 1.004 309 E CA 1.770 58.198 56.400 0.047 0.000 0.805 309 E CB -0.888 28.816 29.700 0.005 0.000 0.744 309 E HN 0.854 nan 8.360 nan 0.000 0.451 310 G N 0.628 109.477 108.800 0.081 0.000 3.352 310 G HA2 -0.033 3.924 3.960 -0.005 0.000 0.236 310 G HA3 -0.033 3.924 3.960 -0.005 0.000 0.236 310 G C 0.541 175.458 174.900 0.027 0.000 1.324 310 G CA -0.001 45.136 45.100 0.061 0.000 1.404 310 G HN 0.398 nan 8.290 nan 0.000 0.542 311 N N -1.049 117.658 118.700 0.012 0.000 1.986 311 N HA 0.158 4.895 4.740 -0.005 0.000 0.227 311 N C -0.530 174.961 175.510 -0.032 0.000 1.387 311 N CA -0.247 52.799 53.050 -0.006 0.000 0.810 311 N CB 0.960 39.450 38.487 0.006 0.000 1.140 311 N HN 0.147 nan 8.380 nan 0.000 0.504 312 I N 2.322 122.877 120.570 -0.026 0.000 2.362 312 I HA 0.329 4.496 4.170 -0.005 0.000 0.289 312 I C -0.664 175.444 176.117 -0.014 0.000 0.994 312 I CA -0.478 60.805 61.300 -0.028 0.000 1.158 312 I CB 1.790 39.773 38.000 -0.029 0.000 1.315 312 I HN -0.177 nan 8.210 nan 0.000 0.451 313 L N 6.648 127.865 121.223 -0.011 0.000 2.275 313 L HA 0.338 4.675 4.340 -0.005 0.000 0.288 313 L C -0.308 176.553 176.870 -0.014 0.000 1.046 313 L CA -0.774 54.056 54.840 -0.017 0.000 0.805 313 L CB 1.394 43.438 42.059 -0.025 0.000 1.193 313 L HN 0.447 nan 8.230 nan 0.000 0.426 314 L N 6.624 127.836 121.223 -0.018 0.000 2.375 314 L HA 0.288 4.625 4.340 -0.005 0.000 0.276 314 L C 0.094 176.952 176.870 -0.021 0.000 1.162 314 L CA -0.066 54.765 54.840 -0.016 0.000 0.991 314 L CB 0.017 42.066 42.059 -0.016 0.000 1.315 314 L HN 0.424 nan 8.230 nan 0.000 0.431 315 L N 1.038 122.249 121.223 -0.020 0.000 2.464 315 L HA 0.431 4.768 4.340 -0.005 0.000 0.264 315 L C 0.208 177.066 176.870 -0.019 0.000 1.199 315 L CA -0.548 54.275 54.840 -0.028 0.000 0.818 315 L CB 0.468 42.513 42.059 -0.024 0.000 1.102 315 L HN 0.503 nan 8.230 nan 0.000 0.473 325 K N -0.143 120.264 120.400 0.011 0.000 2.439 325 K HA 0.341 4.657 4.320 -0.005 0.000 0.197 325 K C 0.477 177.081 176.600 0.006 0.000 1.041 325 K CA 1.462 57.754 56.287 0.008 0.000 0.970 325 K CB -0.264 32.240 32.500 0.006 0.000 0.773 325 K HN 0.316 nan 8.250 nan 0.000 0.479 326 L N -1.354 119.875 121.223 0.010 0.000 2.424 326 L HA 0.776 5.113 4.340 -0.005 0.000 0.258 326 L C -0.578 176.305 176.870 0.021 0.000 0.995 326 L CA -1.531 53.315 54.840 0.010 0.000 0.821 326 L CB 2.202 44.263 42.059 0.005 0.000 1.383 326 L HN 0.290 nan 8.230 nan 0.000 0.410 327 M N 1.203 120.821 119.600 0.030 0.000 2.691 327 M HA 0.837 5.314 4.480 -0.005 0.000 0.293 327 M C -1.462 174.880 176.300 0.069 0.000 1.259 327 M CA -0.866 54.469 55.300 0.059 0.000 0.827 327 M CB 1.528 34.179 32.600 0.086 0.000 1.753 327 M HN 0.302 nan 8.290 nan 0.000 0.465 328 L N 1.389 122.684 121.223 0.121 0.000 2.322 328 L HA 0.945 5.282 4.340 -0.005 0.000 0.279 328 L C -0.590 176.477 176.870 0.329 0.000 1.036 328 L CA -0.663 54.257 54.840 0.134 0.000 0.807 328 L CB 0.344 42.422 42.059 0.031 0.000 1.226 328 L HN 0.891 nan 8.230 nan 0.000 0.433 329 I N -2.257 118.399 120.570 0.145 0.000 3.322 329 I HA 0.826 4.993 4.170 -0.005 0.000 0.313 329 I C -0.619 175.185 176.117 -0.521 0.000 1.129 329 I CA -0.924 60.261 61.300 -0.192 0.000 0.963 329 I CB 1.683 39.615 38.000 -0.113 0.000 1.273 329 I HN 0.597 nan 8.210 nan 0.000 0.473 330 D N 1.036 120.885 120.400 -0.919 0.000 3.729 330 D HA -0.211 4.426 4.640 -0.005 0.000 0.242 330 D C -1.049 174.985 176.300 -0.444 0.000 1.091 330 D CA 0.745 54.456 54.000 -0.482 0.000 1.096 330 D CB -0.872 39.852 40.800 -0.127 0.000 0.901 330 D HN 0.578 nan 8.370 nan 0.000 0.416 331 F N 0.178 120.168 119.950 0.066 0.000 2.850 331 F HA 0.467 4.991 4.527 -0.004 0.000 0.306 331 F C 2.089 177.723 175.800 -0.275 0.000 1.162 331 F CA 0.060 57.891 58.000 -0.281 0.000 1.327 331 F CB -0.577 38.252 39.000 -0.286 0.000 0.953 331 F HN 0.223 nan 8.300 nan 0.000 0.507 332 E N -0.009 120.191 120.200 -0.001 0.000 2.219 332 E HA -0.228 4.119 4.350 -0.005 0.000 0.198 332 E C 0.905 177.312 176.600 -0.321 0.000 0.998 332 E CA 1.788 58.115 56.400 -0.121 0.000 0.818 332 E CB -1.129 28.423 29.700 -0.248 0.000 0.741 332 E HN 0.743 nan 8.360 nan 0.000 0.477 333 Y N -0.284 119.988 120.300 -0.048 0.000 2.485 333 Y HA 0.325 4.872 4.550 -0.005 0.000 0.260 333 Y C 1.229 176.887 175.900 -0.403 0.000 1.173 333 Y CA -0.101 57.958 58.100 -0.069 0.000 1.252 333 Y CB 0.730 39.256 38.460 0.110 0.000 1.123 333 Y HN 0.024 nan 8.280 nan 0.000 0.524 334 S N 0.832 116.337 115.700 -0.326 0.000 3.517 334 S HA 0.111 4.578 4.470 -0.005 0.000 0.284 334 S C 0.500 174.668 174.600 -0.721 0.000 1.260 334 S CA -0.099 57.772 58.200 -0.549 0.000 0.975 334 S CB -0.206 62.760 63.200 -0.389 0.000 1.540 334 S HN 0.252 nan 8.310 nan 0.000 0.506 335 S N 1.732 116.897 115.700 -0.892 0.000 2.694 335 S HA 0.521 4.988 4.470 -0.005 0.000 0.278 335 S C -0.490 173.758 174.600 -0.587 0.000 1.152 335 S CA -0.535 57.208 58.200 -0.762 0.000 1.010 335 S CB 0.326 62.795 63.200 -1.218 0.000 1.104 335 S HN 0.577 nan 8.310 nan 0.000 0.547 336 Y N 2.019 122.193 120.300 -0.210 0.000 2.319 336 Y HA 0.353 4.899 4.550 -0.006 0.000 0.328 336 Y C 0.970 176.746 175.900 -0.206 0.000 1.133 336 Y CA 0.410 58.463 58.100 -0.079 0.000 1.265 336 Y CB 0.693 39.190 38.460 0.062 0.000 1.218 336 Y HN 0.555 nan 8.280 nan 0.000 0.508 337 N N 1.205 119.915 118.700 0.016 0.000 2.934 337 N HA 0.177 4.913 4.740 -0.005 0.000 0.253 337 N C -1.794 173.682 175.510 -0.057 0.000 1.466 337 N CA -0.750 52.239 53.050 -0.103 0.000 0.858 337 N CB 1.018 39.406 38.487 -0.166 0.000 1.459 337 N HN 0.396 nan 8.380 nan 0.000 0.532 338 Y N 1.774 122.102 120.300 0.047 0.000 2.620 338 Y HA 0.066 4.613 4.550 -0.005 0.000 0.330 338 Y C 2.023 177.944 175.900 0.035 0.000 1.186 338 Y CA 0.417 58.548 58.100 0.051 0.000 1.467 338 Y CB 0.540 39.033 38.460 0.055 0.000 1.262 338 Y HN 0.497 nan 8.280 nan 0.000 0.550 339 R N 2.040 122.601 120.500 0.101 0.000 2.105 339 R HA -0.181 4.156 4.340 -0.005 0.000 0.239 339 R C 2.190 178.453 176.300 -0.061 0.000 1.135 339 R CA 1.582 57.615 56.100 -0.111 0.000 0.967 339 R CB -0.682 29.474 30.300 -0.241 0.000 0.861 339 R HN 1.073 nan 8.270 nan 0.000 0.442 340 G N 0.549 109.360 108.800 0.018 0.000 2.513 340 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.219 340 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.219 340 G C 1.250 176.149 174.900 -0.003 0.000 1.160 340 G CA 0.955 46.043 45.100 -0.020 0.000 0.767 340 G HN 0.434 nan 8.290 nan 0.000 0.571 341 F N 1.526 121.469 119.950 -0.011 0.000 2.069 341 F HA -0.092 4.432 4.527 -0.005 0.000 0.298 341 F C 2.372 178.163 175.800 -0.015 0.000 1.113 341 F CA 2.127 60.130 58.000 0.004 0.000 1.214 341 F CB -0.294 38.747 39.000 0.067 0.000 0.978 341 F HN 0.158 nan 8.300 nan 0.000 0.474 342 D N 0.426 120.953 120.400 0.211 0.000 2.108 342 D HA -0.226 4.411 4.640 -0.005 0.000 0.190 342 D C 2.296 178.545 176.300 -0.086 0.000 0.995 342 D CA 2.257 56.343 54.000 0.142 0.000 0.834 342 D CB -0.425 40.584 40.800 0.348 0.000 0.967 342 D HN 0.378 nan 8.370 nan 0.000 0.446 343 I N 0.089 120.550 120.570 -0.182 0.000 2.127 343 I HA -0.195 3.972 4.170 -0.005 0.000 0.241 343 I C 2.564 178.157 176.117 -0.872 0.000 1.075 343 I CA 1.442 62.444 61.300 -0.497 0.000 1.334 343 I CB -0.889 36.787 38.000 -0.540 0.000 1.040 343 I HN 0.079 nan 8.210 nan 0.000 0.405 344 G N 0.890 109.327 108.800 -0.605 0.000 2.440 344 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.218 344 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.218 344 G C 1.474 176.125 174.900 -0.415 0.000 1.154 344 G CA 1.020 45.823 45.100 -0.495 0.000 0.767 344 G HN 0.444 nan 8.290 nan 0.000 0.552 345 N N 0.295 118.724 118.700 -0.450 0.000 2.104 345 N HA -0.221 4.516 4.740 -0.005 0.000 0.190 345 N C 2.046 177.470 175.510 -0.143 0.000 1.024 345 N CA 1.611 54.450 53.050 -0.350 0.000 0.853 345 N CB -0.252 37.972 38.487 -0.439 0.000 1.008 345 N HN 0.484 nan 8.380 nan 0.000 0.424 346 H N -0.047 118.871 119.070 -0.254 0.000 2.387 346 H HA -0.081 4.472 4.556 -0.005 0.000 0.299 346 H C 1.552 176.868 175.328 -0.020 0.000 1.090 346 H CA 1.728 57.705 56.048 -0.119 0.000 1.332 346 H CB -0.353 29.315 29.762 -0.157 0.000 1.386 346 H HN 0.158 nan 8.280 nan 0.000 0.516 347 F N -0.029 119.575 119.950 -0.578 0.000 2.186 347 F HA -0.122 4.402 4.527 -0.005 0.000 0.299 347 F C 2.825 178.285 175.800 -0.567 0.000 1.090 347 F CA 0.621 58.028 58.000 -0.990 0.000 1.307 347 F CB -1.360 37.060 39.000 -0.967 0.000 1.019 347 F HN 0.298 nan 8.300 nan 0.000 0.489 348 C N 0.021 119.339 119.300 0.030 0.000 2.410 348 C HA -0.137 4.320 4.460 -0.005 0.000 0.281 348 C C 2.591 177.685 174.990 0.174 0.000 1.318 348 C CA 0.712 59.821 59.018 0.150 0.000 1.776 348 C CB -0.790 26.926 27.740 -0.039 0.000 1.942 348 C HN 0.340 nan 8.230 nan 0.000 0.508 349 E N -0.481 119.787 120.200 0.112 0.000 2.274 349 E HA -0.116 4.231 4.350 -0.005 0.000 0.194 349 E C 1.679 178.364 176.600 0.142 0.000 0.996 349 E CA 0.755 57.246 56.400 0.152 0.000 0.840 349 E CB -0.261 29.515 29.700 0.128 0.000 0.772 349 E HN 0.784 nan 8.360 nan 0.000 0.491 350 W N 0.505 121.674 121.300 -0.220 0.000 2.387 350 W HA -0.038 4.618 4.660 -0.005 0.000 0.272 350 W C 1.990 178.370 176.519 -0.232 0.000 1.224 350 W CA 0.764 57.967 57.345 -0.238 0.000 1.210 350 W CB -0.594 28.680 29.460 -0.311 0.000 1.125 350 W HN 0.092 nan 8.180 nan 0.000 0.572 351 M N -2.254 117.308 119.600 -0.063 0.000 2.509 351 M HA 0.045 4.522 4.480 -0.005 0.000 0.250 351 M C -0.600 175.313 176.300 -0.644 0.000 1.132 351 M CA 0.710 55.784 55.300 -0.377 0.000 1.080 351 M CB -0.055 32.197 32.600 -0.580 0.000 1.408 351 M HN -0.286 nan 8.290 nan 0.000 0.484 352 Y N 0.271 120.482 120.300 -0.149 0.000 2.326 352 Y HA 0.341 4.887 4.550 -0.005 0.000 0.331 352 Y C -0.441 175.110 175.900 -0.583 0.000 0.962 352 Y CA -1.725 56.173 58.100 -0.336 0.000 1.167 352 Y CB 0.774 38.976 38.460 -0.430 0.000 1.148 352 Y HN -0.136 nan 8.280 nan 0.000 0.463 353 D N 2.449 122.708 120.400 -0.235 0.000 2.274 353 D HA 0.161 4.798 4.640 -0.005 0.000 0.239 353 D C -0.806 175.384 176.300 -0.184 0.000 1.104 353 D CA -0.282 53.580 54.000 -0.230 0.000 0.840 353 D CB 0.824 41.582 40.800 -0.069 0.000 1.100 353 D HN 0.456 nan 8.370 nan 0.000 0.477 354 Y N 1.476 121.837 120.300 0.103 0.000 2.867 354 Y HA 0.133 4.680 4.550 -0.005 0.000 0.351 354 Y C 1.558 177.506 175.900 0.081 0.000 1.046 354 Y CA -0.596 57.569 58.100 0.107 0.000 1.520 354 Y CB -0.287 38.200 38.460 0.046 0.000 1.337 354 Y HN 0.198 nan 8.280 nan 0.000 0.525 355 S N -1.913 113.874 115.700 0.144 0.000 3.464 355 S HA 0.435 4.902 4.470 -0.005 0.000 0.176 355 S C 0.799 175.421 174.600 0.036 0.000 0.824 355 S CA 0.207 58.449 58.200 0.071 0.000 1.290 355 S CB -0.832 62.380 63.200 0.021 0.000 0.644 355 S HN 0.700 nan 8.310 nan 0.000 0.659 356 Y N -0.108 120.184 120.300 -0.012 0.000 2.627 356 Y HA 0.101 4.648 4.550 -0.005 0.000 0.083 356 Y C 1.509 177.323 175.900 -0.144 0.000 1.774 356 Y CA 0.890 58.955 58.100 -0.059 0.000 1.320 356 Y CB -2.588 35.845 38.460 -0.045 0.000 1.963 356 Y HN 1.261 nan 8.280 nan 0.000 0.275 357 E N 2.385 122.492 120.200 -0.154 0.000 2.077 357 E HA 0.193 4.540 4.350 -0.005 0.000 0.193 357 E C 1.449 177.849 176.600 -0.333 0.000 0.989 357 E CA 2.641 58.904 56.400 -0.229 0.000 0.800 357 E CB -0.582 29.035 29.700 -0.138 0.000 0.746 357 E HN 2.491 nan 8.360 nan 0.000 0.452 358 K N -0.360 119.923 120.400 -0.195 0.000 2.149 358 K HA 0.489 4.806 4.320 -0.005 0.000 0.245 358 K C 0.021 176.596 176.600 -0.042 0.000 1.024 358 K CA -0.100 56.124 56.287 -0.105 0.000 0.899 358 K CB -0.287 32.200 32.500 -0.022 0.000 1.038 358 K HN 0.584 nan 8.250 nan 0.000 0.496 359 Y N 1.928 122.276 120.300 0.079 0.000 2.597 359 Y HA 0.270 4.817 4.550 -0.005 0.000 0.336 359 Y C -1.315 174.645 175.900 0.100 0.000 1.216 359 Y CA -1.308 56.978 58.100 0.311 0.000 1.463 359 Y CB 1.140 39.752 38.460 0.255 0.000 1.303 359 Y HN 0.538 nan 8.280 nan 0.000 0.576 360 P HA 0.185 nan 4.420 nan 0.000 0.249 360 P C -0.616 176.781 177.300 0.163 0.000 1.583 360 P CA 0.019 62.717 63.100 -0.670 0.000 0.988 360 P CB -0.293 30.843 31.700 -0.940 0.000 1.530 361 F N -2.720 117.161 119.950 -0.116 0.000 2.656 361 F HA -0.218 4.306 4.527 -0.005 0.000 0.381 361 F C 0.307 176.210 175.800 0.171 0.000 0.603 361 F CA 0.778 58.820 58.000 0.071 0.000 1.335 361 F CB -2.551 36.538 39.000 0.148 0.000 1.836 361 F HN 0.183 nan 8.300 nan 0.000 0.290 362 F N -1.259 118.786 119.950 0.158 0.000 2.645 362 F HA 0.837 5.361 4.527 -0.005 0.000 0.310 362 F C -0.551 175.279 175.800 0.050 0.000 1.102 362 F CA -1.760 56.311 58.000 0.119 0.000 0.952 362 F CB 1.567 40.677 39.000 0.184 0.000 1.326 362 F HN -0.155 nan 8.300 nan 0.000 0.456 363 R N 1.414 122.023 120.500 0.182 0.000 2.744 363 R HA 0.907 5.244 4.340 -0.005 0.000 0.279 363 R C -1.462 174.964 176.300 0.211 0.000 0.977 363 R CA -1.276 54.865 56.100 0.068 0.000 0.906 363 R CB 2.291 32.581 30.300 -0.017 0.000 1.197 363 R HN 1.049 nan 8.270 nan 0.000 0.463 364 A N 1.680 124.589 122.820 0.149 0.000 2.498 364 A HA 0.608 4.925 4.320 -0.005 0.000 0.298 364 A C -1.358 176.194 177.584 -0.053 0.000 1.075 364 A CA -0.725 51.345 52.037 0.055 0.000 0.714 364 A CB 1.847 20.991 19.000 0.240 0.000 1.299 364 A HN 0.819 nan 8.150 nan 0.000 0.407 365 N N 1.417 120.021 118.700 -0.160 0.000 2.616 365 N HA 0.220 4.957 4.740 -0.005 0.000 0.281 365 N C 0.127 175.551 175.510 -0.142 0.000 1.145 365 N CA -0.472 52.508 53.050 -0.117 0.000 0.919 365 N CB 0.907 39.346 38.487 -0.080 0.000 1.509 365 N HN 0.609 nan 8.380 nan 0.000 0.537 366 I N 0.840 121.324 120.570 -0.144 0.000 3.083 366 I HA 0.010 4.177 4.170 -0.005 0.000 0.273 366 I C 1.820 177.886 176.117 -0.085 0.000 1.297 366 I CA 0.667 61.867 61.300 -0.167 0.000 1.452 366 I CB -0.167 37.655 38.000 -0.296 0.000 1.078 366 I HN 0.350 nan 8.210 nan 0.000 0.484 367 R N 1.167 121.635 120.500 -0.053 0.000 2.189 367 R HA 0.145 4.482 4.340 -0.005 0.000 0.203 367 R C 1.494 177.804 176.300 0.017 0.000 1.012 367 R CA 0.339 56.429 56.100 -0.016 0.000 1.015 367 R CB -0.258 30.028 30.300 -0.023 0.000 0.938 367 R HN 0.360 nan 8.270 nan 0.000 0.472 368 K N 0.319 120.727 120.400 0.012 0.000 2.555 368 K HA -0.036 4.281 4.320 -0.005 0.000 0.193 368 K C 0.398 177.071 176.600 0.121 0.000 1.032 368 K CA 0.018 56.333 56.287 0.047 0.000 1.004 368 K CB -0.468 32.032 32.500 0.000 0.000 0.804 368 K HN 0.102 nan 8.250 nan 0.000 0.496 369 Y N 4.018 124.279 120.300 -0.066 0.000 2.511 369 Y HA 0.017 4.564 4.550 -0.005 0.000 0.332 369 Y C -1.970 173.791 175.900 -0.232 0.000 1.177 369 Y CA -2.363 55.644 58.100 -0.155 0.000 1.422 369 Y CB 0.338 38.694 38.460 -0.173 0.000 1.271 369 Y HN -0.002 nan 8.280 nan 0.000 0.550 370 P HA -0.006 nan 4.420 nan 0.000 0.265 370 P C -0.392 176.540 177.300 -0.614 0.000 1.193 370 P CA -0.011 62.451 63.100 -1.064 0.000 0.765 370 P CB 0.526 30.902 31.700 -2.206 0.000 0.823 371 T N 0.126 114.493 114.554 -0.312 0.000 2.689 371 T HA 0.099 4.446 4.350 -0.005 0.000 0.308 371 T C 1.368 175.955 174.700 -0.189 0.000 1.021 371 T CA -0.474 61.529 62.100 -0.161 0.000 0.973 371 T CB 0.742 69.567 68.868 -0.072 0.000 1.113 371 T HN 0.280 nan 8.240 nan 0.000 0.522 372 K N 0.715 121.059 120.400 -0.094 0.000 2.009 372 K HA -0.166 4.151 4.320 -0.005 0.000 0.210 372 K C 2.867 179.432 176.600 -0.058 0.000 1.049 372 K CA 2.133 58.379 56.287 -0.068 0.000 0.929 372 K CB -1.062 31.423 32.500 -0.025 0.000 0.714 372 K HN 0.727 nan 8.250 nan 0.000 0.440 373 K N 1.267 121.646 120.400 -0.034 0.000 2.032 373 K HA -0.210 4.107 4.320 -0.005 0.000 0.209 373 K C 2.204 178.816 176.600 0.020 0.000 1.048 373 K CA 2.005 58.293 56.287 0.002 0.000 0.927 373 K CB -0.888 31.616 32.500 0.006 0.000 0.712 373 K HN 0.462 nan 8.250 nan 0.000 0.441 374 Q N 0.095 119.878 119.800 -0.027 0.000 2.020 374 Q HA -0.225 4.112 4.340 -0.005 0.000 0.202 374 Q C 2.524 178.489 176.000 -0.058 0.000 0.982 374 Q CA 1.897 57.708 55.803 0.012 0.000 0.838 374 Q CB -0.118 28.605 28.738 -0.025 0.000 0.899 374 Q HN 0.908 nan 8.270 nan 0.000 0.423 375 Q N -0.179 119.397 119.800 -0.373 0.000 2.500 375 Q HA -0.090 4.246 4.340 -0.005 0.000 0.213 375 Q C 1.681 177.678 176.000 -0.004 0.000 0.974 375 Q CA 0.617 56.094 55.803 -0.543 0.000 0.918 375 Q CB 0.096 28.182 28.738 -1.086 0.000 0.980 375 Q HN 0.272 nan 8.270 nan 0.000 0.505 376 L N 0.379 121.633 121.223 0.051 0.000 2.200 376 L HA -0.037 4.299 4.340 -0.005 0.000 0.200 376 L C 2.349 179.323 176.870 0.173 0.000 1.072 376 L CA 1.972 56.883 54.840 0.119 0.000 0.787 376 L CB -0.872 41.233 42.059 0.077 0.000 0.957 376 L HN 0.429 nan 8.230 nan 0.000 0.459 377 H N -0.825 118.314 119.070 0.116 0.000 2.457 377 H HA -0.275 4.278 4.556 -0.005 0.000 0.297 377 H C 1.929 177.372 175.328 0.191 0.000 1.092 377 H CA 2.145 58.270 56.048 0.129 0.000 1.309 377 H CB -0.316 29.514 29.762 0.113 0.000 1.382 377 H HN 0.308 nan 8.280 nan 0.000 0.535 378 F N 1.210 121.119 119.950 -0.068 0.000 2.053 378 F HA -0.083 4.442 4.527 -0.005 0.000 0.292 378 F C 2.289 178.115 175.800 0.042 0.000 1.125 378 F CA 1.626 59.620 58.000 -0.011 0.000 1.193 378 F CB -0.342 38.782 39.000 0.206 0.000 0.996 378 F HN 0.271 nan 8.300 nan 0.000 0.470 379 I N -0.538 120.255 120.570 0.372 0.000 3.176 379 I HA -0.046 4.120 4.170 -0.005 0.000 0.275 379 I C 1.624 177.817 176.117 0.127 0.000 1.298 379 I CA 1.308 62.753 61.300 0.242 0.000 1.445 379 I CB -0.693 37.449 38.000 0.235 0.000 1.075 379 I HN 0.255 nan 8.210 nan 0.000 0.482 380 S N -0.790 114.951 115.700 0.069 0.000 2.575 380 S HA 0.183 4.650 4.470 -0.005 0.000 0.215 380 S C 1.571 176.171 174.600 -0.001 0.000 0.966 380 S CA 0.282 58.513 58.200 0.050 0.000 0.911 380 S CB 0.036 63.273 63.200 0.061 0.000 0.780 380 S HN 0.449 nan 8.310 nan 0.000 0.514 381 S N 0.299 115.948 115.700 -0.085 0.000 2.456 381 S HA 0.188 4.655 4.470 -0.005 0.000 0.224 381 S C 1.236 175.799 174.600 -0.063 0.000 1.035 381 S CA 0.070 58.199 58.200 -0.118 0.000 0.940 381 S CB -0.431 62.618 63.200 -0.251 0.000 0.799 381 S HN 0.695 nan 8.310 nan 0.000 0.508 382 Y N 2.085 122.265 120.300 -0.200 0.000 2.263 382 Y HA 0.116 4.664 4.550 -0.005 0.000 0.292 382 Y C 1.749 177.655 175.900 0.010 0.000 1.130 382 Y CA 1.041 59.058 58.100 -0.138 0.000 1.179 382 Y CB -0.161 38.190 38.460 -0.182 0.000 0.998 382 Y HN 0.099 nan 8.280 nan 0.000 0.532 383 L N 0.232 121.588 121.223 0.221 0.000 2.072 383 L HA -0.090 4.247 4.340 -0.005 0.000 0.205 383 L C -0.634 176.300 176.870 0.107 0.000 1.079 383 L CA 0.892 55.852 54.840 0.199 0.000 0.752 383 L CB -1.438 40.736 42.059 0.193 0.000 0.906 383 L HN 0.190 nan 8.230 nan 0.000 0.436 384 P HA -0.194 nan 4.420 nan 0.000 0.214 384 P C 0.983 178.288 177.300 0.009 0.000 1.163 384 P CA 1.662 64.782 63.100 0.034 0.000 0.883 384 P CB -0.044 31.670 31.700 0.023 0.000 0.788 385 A N -3.715 119.092 122.820 -0.022 0.000 2.250 385 A HA 0.088 4.405 4.320 -0.005 0.000 0.208 385 A C 1.104 178.677 177.584 -0.019 0.000 1.254 385 A CA 0.555 52.566 52.037 -0.044 0.000 0.858 385 A CB -1.434 17.522 19.000 -0.073 0.000 0.820 385 A HN 0.160 nan 8.150 nan 0.000 0.484 386 F N -2.182 117.649 119.950 -0.198 0.000 1.952 386 F HA 0.319 4.844 4.527 -0.003 0.000 0.219 386 F C 0.424 176.170 175.800 -0.090 0.000 1.272 386 F CA 0.796 58.684 58.000 -0.186 0.000 1.255 386 F CB -0.075 38.727 39.000 -0.330 0.000 1.971 386 F HN 0.138 nan 8.300 nan 0.000 0.130 391 E N 1.398 121.678 120.200 0.133 0.000 2.368 391 E HA 0.274 4.620 4.350 -0.005 0.000 0.283 391 E C -0.267 176.417 176.600 0.140 0.000 1.476 391 E CA 0.176 56.632 56.400 0.094 0.000 1.786 391 E CB -0.717 29.023 29.700 0.067 0.000 1.518 391 E HN 0.793 nan 8.360 nan 0.000 0.456 392 N N -0.337 118.505 118.700 0.236 0.000 2.405 392 N HA 0.139 4.876 4.740 -0.005 0.000 0.175 392 N C 0.475 176.081 175.510 0.160 0.000 1.051 392 N CA -0.257 52.906 53.050 0.189 0.000 0.899 392 N CB -0.089 38.516 38.487 0.197 0.000 1.000 392 N HN 0.469 nan 8.380 nan 0.000 0.451 393 L N 1.895 123.223 121.223 0.176 0.000 2.667 393 L HA -0.104 4.233 4.340 -0.005 0.000 0.296 393 L C 0.416 177.336 176.870 0.085 0.000 1.252 393 L CA -0.023 54.890 54.840 0.122 0.000 0.891 393 L CB -0.280 41.820 42.059 0.067 0.000 1.141 393 L HN 0.159 nan 8.230 nan 0.000 0.501 394 S N 1.034 116.778 115.700 0.074 0.000 2.558 394 S HA -0.119 4.348 4.470 -0.005 0.000 0.297 394 S C 1.591 176.221 174.600 0.051 0.000 1.283 394 S CA 0.260 58.494 58.200 0.057 0.000 1.044 394 S CB 0.575 63.804 63.200 0.049 0.000 0.789 394 S HN 0.913 nan 8.310 nan 0.000 0.500 395 T N -0.412 114.169 114.554 0.046 0.000 2.759 395 T HA -0.176 4.171 4.350 -0.005 0.000 0.269 395 T C 1.822 176.546 174.700 0.040 0.000 1.042 395 T CA 1.528 63.654 62.100 0.043 0.000 1.140 395 T CB -0.938 67.954 68.868 0.039 0.000 0.864 395 T HN 0.797 nan 8.240 nan 0.000 0.455 396 E N 1.338 121.560 120.200 0.037 0.000 2.150 396 E HA 0.034 4.381 4.350 -0.005 0.000 0.193 396 E C 2.118 178.739 176.600 0.035 0.000 0.985 396 E CA 1.765 58.185 56.400 0.033 0.000 0.814 396 E CB -1.451 28.267 29.700 0.030 0.000 0.752 396 E HN 0.996 nan 8.360 nan 0.000 0.466 397 E N 0.113 120.336 120.200 0.038 0.000 2.216 397 E HA 0.075 4.422 4.350 -0.005 0.000 0.192 397 E C 2.328 178.952 176.600 0.040 0.000 0.988 397 E CA 1.689 58.111 56.400 0.037 0.000 0.834 397 E CB -0.986 28.737 29.700 0.039 0.000 0.772 397 E HN 0.741 nan 8.360 nan 0.000 0.479 398 K N 0.520 120.947 120.400 0.045 0.000 2.062 398 K HA 0.070 4.387 4.320 -0.005 0.000 0.205 398 K C 2.572 179.201 176.600 0.049 0.000 1.051 398 K CA 1.399 57.717 56.287 0.050 0.000 0.941 398 K CB -0.862 31.671 32.500 0.054 0.000 0.719 398 K HN 0.342 nan 8.250 nan 0.000 0.440 399 S N 0.817 116.544 115.700 0.044 0.000 2.356 399 S HA -0.081 4.386 4.470 -0.005 0.000 0.223 399 S C 1.983 176.606 174.600 0.038 0.000 1.032 399 S CA 1.346 59.571 58.200 0.041 0.000 1.005 399 S CB -0.259 62.963 63.200 0.036 0.000 0.867 399 S HN 0.465 nan 8.310 nan 0.000 0.449 400 I N 1.956 122.547 120.570 0.035 0.000 2.286 400 I HA -0.151 4.016 4.170 -0.005 0.000 0.248 400 I C 2.799 178.937 176.117 0.035 0.000 1.115 400 I CA 1.097 62.416 61.300 0.032 0.000 1.392 400 I CB -1.937 36.081 38.000 0.029 0.000 1.065 400 I HN 0.286 nan 8.210 nan 0.000 0.418 401 I N 0.842 121.436 120.570 0.041 0.000 2.226 401 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 401 I C 2.579 178.726 176.117 0.051 0.000 1.100 401 I CA 1.728 63.057 61.300 0.048 0.000 1.374 401 I CB -0.892 37.143 38.000 0.057 0.000 1.057 401 I HN 0.116 nan 8.210 nan 0.000 0.413 402 K N 0.351 120.783 120.400 0.053 0.000 1.973 402 K HA -0.179 4.138 4.320 -0.005 0.000 0.210 402 K C 1.991 178.618 176.600 0.044 0.000 1.045 402 K CA 1.761 58.082 56.287 0.055 0.000 0.937 402 K CB -0.814 31.721 32.500 0.059 0.000 0.721 402 K HN 0.775 nan 8.250 nan 0.000 0.438 403 E N 1.073 121.296 120.200 0.038 0.000 2.086 403 E HA -0.262 4.085 4.350 -0.005 0.000 0.205 403 E C 2.056 178.672 176.600 0.026 0.000 1.027 403 E CA 1.708 58.126 56.400 0.030 0.000 0.830 403 E CB -0.122 29.594 29.700 0.026 0.000 0.751 403 E HN 0.241 nan 8.360 nan 0.000 0.456 404 E N 0.428 120.643 120.200 0.026 0.000 2.082 404 E HA -0.269 4.078 4.350 -0.005 0.000 0.215 404 E C 1.948 178.558 176.600 0.017 0.000 1.048 404 E CA 1.830 58.244 56.400 0.022 0.000 0.869 404 E CB -0.196 29.520 29.700 0.027 0.000 0.773 404 E HN 0.205 nan 8.360 nan 0.000 0.466 405 M N -0.804 118.807 119.600 0.018 0.000 2.175 405 M HA -0.150 4.327 4.480 -0.005 0.000 0.264 405 M C 1.514 177.816 176.300 0.003 0.000 1.063 405 M CA 0.740 56.041 55.300 0.001 0.000 1.119 405 M CB 0.004 32.603 32.600 -0.002 0.000 1.377 405 M HN 0.164 nan 8.290 nan 0.000 0.415 406 L N 0.419 121.657 121.223 0.025 0.000 1.990 406 L HA -0.264 4.073 4.340 -0.005 0.000 0.213 406 L C 2.257 179.142 176.870 0.025 0.000 1.072 406 L CA 1.988 56.850 54.840 0.036 0.000 0.755 406 L CB -1.730 40.351 42.059 0.036 0.000 0.889 406 L HN 0.399 nan 8.230 nan 0.000 0.432 407 L N -0.466 120.766 121.223 0.015 0.000 1.990 407 L HA -0.285 4.052 4.340 -0.005 0.000 0.213 407 L C 2.943 179.813 176.870 -0.000 0.000 1.072 407 L CA 2.149 56.993 54.840 0.008 0.000 0.755 407 L CB -1.201 40.861 42.059 0.004 0.000 0.889 407 L HN 0.430 nan 8.230 nan 0.000 0.432 408 E N -0.013 120.182 120.200 -0.008 0.000 2.031 408 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 408 E C 2.188 178.769 176.600 -0.032 0.000 0.994 408 E CA 1.860 58.246 56.400 -0.022 0.000 0.800 408 E CB -1.235 28.451 29.700 -0.023 0.000 0.752 408 E HN 0.265 nan 8.360 nan 0.000 0.447 409 V N 2.007 121.895 119.914 -0.042 0.000 2.252 409 V HA -0.383 3.734 4.120 -0.005 0.000 0.249 409 V C 2.279 178.357 176.094 -0.026 0.000 1.056 409 V CA 2.588 64.842 62.300 -0.077 0.000 1.022 409 V CB -0.800 30.984 31.823 -0.065 0.000 0.641 409 V HN 0.620 nan 8.190 nan 0.000 0.445 410 N N -0.498 118.224 118.700 0.035 0.000 2.250 410 N HA -0.084 4.653 4.740 -0.005 0.000 0.181 410 N C 2.064 177.598 175.510 0.041 0.000 1.017 410 N CA 1.363 54.458 53.050 0.075 0.000 0.866 410 N CB -0.340 38.202 38.487 0.091 0.000 0.985 410 N HN 0.500 nan 8.380 nan 0.000 0.429 411 R N 0.561 121.071 120.500 0.017 0.000 2.092 411 R HA 0.006 4.343 4.340 -0.005 0.000 0.231 411 R C 2.229 178.543 176.300 0.023 0.000 1.119 411 R CA 1.714 57.821 56.100 0.011 0.000 0.970 411 R CB -2.253 28.044 30.300 -0.005 0.000 0.864 411 R HN 0.393 nan 8.270 nan 0.000 0.440 412 F N 0.457 120.410 119.950 0.005 0.000 2.771 412 F HA 0.534 5.058 4.527 -0.005 0.000 0.299 412 F C 2.607 178.397 175.800 -0.016 0.000 1.177 412 F CA 0.833 58.845 58.000 0.019 0.000 1.450 412 F CB -0.926 38.084 39.000 0.017 0.000 1.114 412 F HN 0.615 nan 8.300 nan 0.000 0.587 413 A N -0.358 122.449 122.820 -0.020 0.000 2.067 413 A HA 0.148 4.465 4.320 -0.005 0.000 0.217 413 A C 2.233 179.849 177.584 0.053 0.000 1.156 413 A CA 0.892 52.891 52.037 -0.064 0.000 0.683 413 A CB -0.594 18.417 19.000 0.018 0.000 0.808 413 A HN 0.602 nan 8.150 nan 0.000 0.455 414 L N -0.844 120.497 121.223 0.198 0.000 2.093 414 L HA -0.181 4.155 4.340 -0.005 0.000 0.208 414 L C 3.081 180.166 176.870 0.358 0.000 1.085 414 L CA 0.972 56.065 54.840 0.422 0.000 0.755 414 L CB -0.614 41.640 42.059 0.325 0.000 0.904 414 L HN 0.438 nan 8.230 nan 0.000 0.435 415 A N -0.402 122.545 122.820 0.213 0.000 1.883 415 A HA -0.278 4.039 4.320 -0.005 0.000 0.217 415 A C 2.539 180.270 177.584 0.244 0.000 1.186 415 A CA 2.196 54.382 52.037 0.248 0.000 0.624 415 A CB -0.824 18.410 19.000 0.389 0.000 0.822 415 A HN 0.398 nan 8.150 nan 0.000 0.444 416 S N -0.975 114.702 115.700 -0.039 0.000 2.392 416 S HA -0.292 4.174 4.470 -0.005 0.000 0.225 416 S C 2.039 176.682 174.600 0.072 0.000 1.041 416 S CA 1.749 59.844 58.200 -0.175 0.000 1.100 416 S CB -0.768 62.209 63.200 -0.372 0.000 1.029 416 S HN 0.700 nan 8.310 nan 0.000 0.424 417 H N -0.206 118.944 119.070 0.133 0.000 2.261 417 H HA -0.162 4.391 4.556 -0.005 0.000 0.290 417 H C 2.026 177.281 175.328 -0.121 0.000 1.081 417 H CA 2.086 58.170 56.048 0.061 0.000 1.196 417 H CB -1.256 28.584 29.762 0.131 0.000 1.350 417 H HN 0.524 nan 8.280 nan 0.000 0.498 418 F N 0.980 120.834 119.950 -0.160 0.000 2.011 418 F HA -0.237 4.287 4.527 -0.005 0.000 0.296 418 F C 2.739 178.348 175.800 -0.319 0.000 1.144 418 F CA 1.433 59.196 58.000 -0.394 0.000 1.185 418 F CB -0.858 37.868 39.000 -0.457 0.000 0.961 418 F HN 0.051 nan 8.300 nan 0.000 0.485 419 L N -0.300 120.853 121.223 -0.118 0.000 2.103 419 L HA -0.266 4.071 4.340 -0.005 0.000 0.215 419 L C 1.285 177.870 176.870 -0.475 0.000 1.080 419 L CA 1.831 56.463 54.840 -0.346 0.000 0.764 419 L CB -1.114 40.688 42.059 -0.429 0.000 0.890 419 L HN 0.331 nan 8.230 nan 0.000 0.435 420 W N 0.001 121.162 121.300 -0.231 0.000 3.278 420 W HA 0.237 4.893 4.660 -0.005 0.000 0.375 420 W C 1.355 177.628 176.519 -0.410 0.000 1.110 420 W CA -0.082 57.086 57.345 -0.294 0.000 1.814 420 W CB -0.619 28.673 29.460 -0.281 0.000 0.899 420 W HN 0.279 nan 8.180 nan 0.000 0.774 421 G N 1.277 109.906 108.800 -0.284 0.000 3.943 421 G HA2 0.215 4.172 3.960 -0.005 0.000 0.275 421 G HA3 0.215 4.172 3.960 -0.005 0.000 0.275 421 G C -0.278 174.564 174.900 -0.097 0.000 1.234 421 G CA -0.689 44.280 45.100 -0.218 0.000 1.522 421 G HN 0.062 nan 8.290 nan 0.000 0.636 422 L N 1.559 122.768 121.223 -0.023 0.000 2.653 422 L HA 0.286 4.623 4.340 -0.005 0.000 0.288 422 L C 1.604 178.471 176.870 -0.005 0.000 1.243 422 L CA 0.434 55.284 54.840 0.016 0.000 0.906 422 L CB -0.241 41.882 42.059 0.107 0.000 1.154 422 L HN 0.605 nan 8.230 nan 0.000 0.498 442 Q N -0.001 119.839 119.800 0.067 0.000 2.681 442 Q HA 0.641 4.977 4.340 -0.005 0.000 0.222 442 Q C 0.201 176.193 176.000 -0.012 0.000 1.258 442 Q CA 0.167 55.927 55.803 -0.071 0.000 1.014 442 Q CB -0.439 28.133 28.738 -0.277 0.000 1.384 442 Q HN 2.264 nan 8.270 nan 0.000 0.570 443 A N 1.494 124.388 122.820 0.122 0.000 3.051 443 A HA 0.449 4.766 4.320 -0.005 0.000 0.275 443 A C 1.693 179.336 177.584 0.098 0.000 1.900 443 A CA 0.463 52.615 52.037 0.191 0.000 1.496 443 A CB -0.853 18.295 19.000 0.247 0.000 1.013 443 A HN 1.129 nan 8.150 nan 0.000 0.611 444 R N 0.211 120.644 120.500 -0.112 0.000 2.236 444 R HA 0.120 4.457 4.340 -0.005 0.000 0.208 444 R C 1.268 177.493 176.300 -0.126 0.000 1.036 444 R CA 1.440 57.458 56.100 -0.137 0.000 1.001 444 R CB -1.100 29.017 30.300 -0.305 0.000 0.896 444 R HN 0.700 nan 8.270 nan 0.000 0.464 445 F N 1.318 121.294 119.950 0.043 0.000 2.113 445 F HA -0.036 4.488 4.527 -0.005 0.000 0.297 445 F C 3.084 178.943 175.800 0.098 0.000 1.103 445 F CA 1.446 59.442 58.000 -0.007 0.000 1.248 445 F CB -0.835 38.198 39.000 0.055 0.000 0.999 445 F HN 0.429 nan 8.300 nan 0.000 0.475 446 D N 0.206 120.858 120.400 0.419 0.000 2.191 446 D HA -0.192 4.445 4.640 -0.005 0.000 0.195 446 D C 2.176 178.624 176.300 0.246 0.000 1.003 446 D CA 1.825 56.056 54.000 0.384 0.000 0.867 446 D CB -0.872 40.094 40.800 0.278 0.000 0.926 446 D HN 0.380 nan 8.370 nan 0.000 0.450 447 A N -1.264 121.600 122.820 0.073 0.000 1.898 447 A HA 0.179 4.496 4.320 -0.005 0.000 0.214 447 A C 2.160 179.521 177.584 -0.372 0.000 1.183 447 A CA 1.641 53.580 52.037 -0.163 0.000 0.622 447 A CB -0.684 18.169 19.000 -0.245 0.000 0.824 447 A HN 0.669 nan 8.150 nan 0.000 0.444 448 Y N -0.101 119.876 120.300 -0.539 0.000 2.207 448 Y HA -0.257 4.289 4.550 -0.005 0.000 0.287 448 Y C 1.714 177.477 175.900 -0.227 0.000 1.156 448 Y CA 2.007 59.857 58.100 -0.416 0.000 1.182 448 Y CB -0.426 37.892 38.460 -0.237 0.000 0.979 448 Y HN 0.255 nan 8.280 nan 0.000 0.521 449 F N -0.886 119.071 119.950 0.012 0.000 2.325 449 F HA -0.121 4.403 4.527 -0.005 0.000 0.299 449 F C 2.714 178.447 175.800 -0.112 0.000 1.090 449 F CA 1.479 59.433 58.000 -0.077 0.000 1.392 449 F CB -0.999 38.054 39.000 0.089 0.000 1.053 449 F HN 0.251 nan 8.300 nan 0.000 0.521 450 H N 0.505 119.577 119.070 0.004 0.000 2.261 450 H HA -0.151 4.402 4.556 -0.005 0.000 0.301 450 H C 1.964 177.217 175.328 -0.126 0.000 1.067 450 H CA 1.892 57.907 56.048 -0.053 0.000 1.297 450 H CB -0.439 29.279 29.762 -0.074 0.000 1.377 450 H HN 0.244 nan 8.280 nan 0.000 0.492 451 Q N 0.615 120.411 119.800 -0.007 0.000 2.576 451 Q HA -0.114 4.223 4.340 -0.005 0.000 0.218 451 Q C 2.163 178.076 176.000 -0.145 0.000 0.983 451 Q CA 1.501 57.256 55.803 -0.080 0.000 0.920 451 Q CB 0.105 28.779 28.738 -0.107 0.000 0.973 451 Q HN 0.480 nan 8.270 nan 0.000 0.528 452 K N 0.135 120.414 120.400 -0.202 0.000 2.098 452 K HA -0.057 4.260 4.320 -0.005 0.000 0.203 452 K C 1.811 178.336 176.600 -0.125 0.000 1.051 452 K CA 1.116 57.279 56.287 -0.206 0.000 0.957 452 K CB -0.192 32.158 32.500 -0.250 0.000 0.738 452 K HN 0.157 nan 8.250 nan 0.000 0.447 453 R N 0.406 120.829 120.500 -0.128 0.000 2.062 453 R HA 0.022 4.359 4.340 -0.005 0.000 0.231 453 R C 2.987 179.219 176.300 -0.113 0.000 1.136 453 R CA 2.223 58.245 56.100 -0.130 0.000 0.948 453 R CB -0.556 29.630 30.300 -0.190 0.000 0.845 453 R HN 0.476 nan 8.270 nan 0.000 0.430 454 K N 0.481 120.810 120.400 -0.118 0.000 2.442 454 K HA -0.075 4.242 4.320 -0.005 0.000 0.199 454 K C 1.744 178.315 176.600 -0.048 0.000 1.044 454 K CA 1.540 57.788 56.287 -0.065 0.000 0.941 454 K CB -0.525 31.966 32.500 -0.014 0.000 0.759 454 K HN 0.055 nan 8.250 nan 0.000 0.472 455 L N -2.088 119.100 121.223 -0.058 0.000 2.515 455 L HA 0.385 4.721 4.340 -0.005 0.000 0.223 455 L C 1.976 178.823 176.870 -0.038 0.000 1.079 455 L CA 1.693 56.506 54.840 -0.044 0.000 0.857 455 L CB 0.561 42.588 42.059 -0.054 0.000 1.050 455 L HN 0.578 nan 8.230 nan 0.000 0.476 456 G N -1.059 107.714 108.800 -0.045 0.000 2.349 456 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.213 456 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.213 456 G C 0.433 175.310 174.900 -0.037 0.000 1.044 456 G CA 0.170 45.248 45.100 -0.036 0.000 0.633 456 G HN 0.404 nan 8.290 nan 0.000 0.506 457 V N 0.000 119.889 119.914 -0.041 0.000 2.409 457 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 457 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 457 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556